SCOPUS 정보 검색 플랫폼

Physical Review B - Condensed Matter and Materials Physics

Volumn 88, Issue 18, 2013, Pages

Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr

(7) Xiao, Bing a Sun, Jianwei a Ruzsinszky, Adrienn a Feng, Jing b Haunschild, Robin c Scuseria, Gustavo E c,d Perdew, John P a

a Temple University (United States)

b HARVARD UNIVERSITY (United States)

c RICE UNIVERSITY (United States)

d KING ABDULAZIZ UNIVERSITY (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84887551290 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.88.184103 Document Type: Article

Times cited : (48)

References (99)

1
- 10644250257
- 0031-899X 10.1103/PhysRev.136.B864
- P. Hohenberg and W. Kohn, Phys. Rev. 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
- (1964) Phys. Rev. , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

2
- 0042113153
- 0031-899X 10.1103/PhysRev.140.A1133
- W. Kohn and L. J. Sham, Phys. Rev. 0031-899X 10.1103/PhysRev.140.A1133 140, A1133 (1965).
- (1965) Phys. Rev. , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

3
- 0033235339
- 0034-6861 10.1103/RevModPhys.71.1253
- W. Kohn, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.71.1253 71, 1253 (1999).
- (1999) Rev. Mod. Phys. , vol.71 , pp. 1253
- Kohn, W.¹

4
- 0042060750
- in edited by C. Fiolhais, F. Nogueira, and M. Marques, Lecture Notes in Physics Vol. 620 (Springer, Berlin
- J. P. Perdew and S. Kurth, in A Primer for Density Functional Theory, edited by, C. Fiolhais, F. Nogueira, and, M. Marques, Lecture Notes in Physics Vol. 620 (Springer, Berlin, 2003), Chap. 1.
- (2003) A Primer for Density Functional Theory
- Perdew, J.P.¹ Kurth, S.²

5
- 78149424386
- 1529-6466 10.2138/rmg.2010.71.1
- J. P. Perdew and A. Ruzsinszky, Rev. Mineral. Geochem. 1529-6466 10.2138/rmg.2010.71.1 71, 1 (2010).
- (2010) Rev. Mineral. Geochem. , vol.71 , pp. 1
- Perdew, J.P.¹ Ruzsinszky, A.²

6
- 24144463778
- Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
- DOI 10.1063/1.1904565, 062201
- J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka, J. Chem. Phys. 0021-9606 10.1063/1.1904565 123, 062201 (2005). (Pubitemid 41231959)
- (2005) Journal of Chemical Physics , vol.123 , Issue.6 , pp. 1-9
- Perdew, J.P.¹ Ruzsinszky, A.² Tao, J.³ Staroverov, V.N.⁴ Scuseria, G.E.⁵ Csonka, G.I.⁶

7
- 12344326267
- in edited by V. Van Doren, C. Van Alsenoy, and P. Geerlings, AIP Conf. Proc. No. 577 (AIP, Melville, NY
- J. P. Perdew and K. Schmidt, in Density Functional Theory and Its Application to Materials, edited by, V. Van Doren, C. Van Alsenoy, and, P. Geerlings, AIP Conf. Proc. No. 577 (AIP, Melville, NY, 2001).
- (2001) Density Functional Theory and Its Application to Materials
- Perdew, J.P.¹ Schmidt, K.²

8
- 77950177341
- 1549-9618 10.1021/ct900518k
- A. Ruzsinszky, J. P. Perdew, and G. I. Csonka, J. Chem. Theory. Comput. 1549-9618 10.1021/ct900518k 6, 127 (2010).
- (2010) J. Chem. Theory. Comput. , vol.6 , pp. 127
- Ruzsinszky, A.¹ Perdew, J.P.² Csonka, G.I.³

9
- 4243943295
- 0031-9007 10.1103/PhysRevLett.77.3865
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

10
- 85029400214
- 0031-9007 10.1103/PhysRevLett.80.890
- Y. Zhang and W. Yang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80. 890 80, 890 (1998).
- (1998) Phys. Rev. Lett. , vol.80 , pp. 890
- Zhang, Y.¹ Yang, W.²

11
- 4644265529
- 1098-0121 10.1103/PhysRevB.59.7413
- B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B 1098-0121 10.1103/PhysRevB.59.7413 59, 7413 (1999).
- (1999) Phys. Rev. B , vol.59 , pp. 7413
- Hammer, B.¹ Hansen, L.B.² Norskov, J.K.³

12
- 33644936253
- Functional designed to include surface effects in self-consistent density functional theory
- DOI 10.1103/PhysRevB.72.085108
- R. Armiento and A. E. Mattsson, Phys. Rev. B 1098-0121 10.1103/PhysRevB.72.085108 72, 085108 (2005). (Pubitemid 43406100)
- (2005) Physical Review B - Condensed Matter and Materials Physics , vol.72 , Issue.8 , pp. 085108
- Armiento, R.¹ Mattsson, A.E.²

13
- 65149084928
- 1098-0121 10.1103/PhysRevB.79.155101
- A. E. Mattsson and R. Armiento, Phys. Rev. B 1098-0121 10.1103/PhysRevB.79.155101 79, 155101 (2009).
- (2009) Phys. Rev. B , vol.79 , pp. 155101
- Mattsson, A.E.¹ Armiento, R.²

14
- 33745208986
- More accurate generalized gradient approximation for solids
- DOI 10.1103/PhysRevB.73.235116
- Z. Wu and R. E. Cohen, Phys. Rev. B 1098-0121 10.1103/PhysRevB.73.235116 73, 235116 (2006). (Pubitemid 43912045)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.73 , Issue.23 , pp. 235116
- Wu, Z.¹ Cohen, R.E.²

15
- 41849095114
- Restoring the density-gradient expansion for exchange in solids and surfaces
- DOI 10.1103/PhysRevLett.100.136406
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. L. Zhou, and K. Burke, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.100.136406 100, 136406 (2008). (Pubitemid 351503187)
- (2008) Physical Review Letters , vol.100 , Issue.13 , pp. 136406
- Perdew, J.P.¹ Ruzsinszky, A.² Csonka, G.I.³ Vydrov, O.A.⁴ Scuseria, G.E.⁵ Constantin, L.A.⁶ Zhou, X.⁷ Burke, K.⁸

16
- 43949098260
- Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound
- DOI 10.1063/1.2912068
- Y. Zhao and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.2912068 128, 184109 (2008). (Pubitemid 351707231)
- (2008) Journal of Chemical Physics , vol.128 , Issue.18 , pp. 184109
- Zhao, Y.¹ Truhlar, D.G.²

17
- 33845219115
- Relevance of the slowly varying electron gas to atoms, molecules, and solids
- DOI 10.1103/PhysRevLett.97.223002
- J. P. Perdew, L. A. Constantin, E. Sagvolden, and K. Burke, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.97.223002 97, 223002 (2006). (Pubitemid 44853871)
- (2006) Physical Review Letters , vol.97 , Issue.22 , pp. 223002
- Perdew, J.P.¹ Constantin, L.A.² Sagvolden, E.³ Burke, K.⁴

18
- 79961215837
- 1098-0121 10.1103/PhysRevB.84.035117
- J. Sun, M. Marsman, G. I. Csonka, A. Ruzsinszky, P. Hao, Y. S. Kim, G. Kresse, and J. P. Perdew, Phys. Rev. B 1098-0121 10.1103/PhysRevB.84.035117 84, 035117 (2011).
- (2011) Phys. Rev. B , vol.84 , pp. 035117
- Sun, J.¹ Marsman, M.² Csonka, G.I.³ Ruzsinszky, A.⁴ Hao, P.⁵ Kim, Y.S.⁶ Kresse, G.⁷ Perdew, J.P.⁸

19
- 3242885925
- 0031-9007 10.1103/PhysRevLett.55.1665
- J. P. Perdew, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.55.1665 55, 1665 (1985).
- (1985) Phys. Rev. Lett. , vol.55 , pp. 1665
- Perdew, J.P.¹

20
- 0001295120
- 10.1103/PhysRevA.34.785
- S. K. Ghosh and R. G. Parr, Phys. Rev. A 10.1103/PhysRevA.34.785 34, 785 (1986).
- (1986) Phys. Rev. A , vol.34 , pp. 785
- Ghosh, S.K.¹ Parr, R.G.²

21
- 0000883558
- 0556-2791 10.1103/PhysRevA.39.3761
- A. D. Becke and M. R. Roussel, Phys. Rev. A 0556-2791 10.1103/PhysRevA.39.3761 39, 3761 (1989).
- (1989) Phys. Rev. A , vol.39 , pp. 3761
- Becke, A.D.¹ Roussel, M.R.²

22
- 0041920499
- A novel form for the exchange-correlation energy functional
- DOI 10.1063/1.476577, PII S0021960698001263
- T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. 0021-9606 10.1063/1.476577 109, 400 (1998). (Pubitemid 128677972)
- (1998) Journal of Chemical Physics , vol.109 , Issue.2 , pp. 400-410
- Van Voorhis, T.¹ Scuseria, G.E.²

23
- 0005249899
- Density functionals from the extended G2 test set: Second-order gradient corrections
- DOI 10.1063/1.477481, PII S0021960698303438
- H. L. Schmider and A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.477481 109, 8188 (1998). (Pubitemid 128672177)
- (1998) Journal of Chemical Physics , vol.109 , Issue.19 , pp. 8188-8199
- Schmider, H.L.¹ Becke, A.D.²

24
- 3343014210
- 0031-9007 10.1103/PhysRevLett.82.2544
- J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.82.2544 82, 2544 (1999).
- (1999) Phys. Rev. Lett. , vol.82 , pp. 2544
- Perdew, J.P.¹ Kurth, S.² Zupan, A.³ Blaha, P.⁴

25
- 0242593713
- 0031-9007 10.1103/PhysRevLett.91.146401
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.91.146401 91, 146401 (2003).
- (2003) Phys. Rev. Lett. , vol.91 , pp. 146401
- Tao, J.¹ Perdew, J.P.² Staroverov, V.N.³ Scuseria, G.E.⁴

26
- 68749089937
- 0031-9007 10.1103/PhysRevLett.103.026403
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.103.026403 103, 026403 (2009).
- (2009) Phys. Rev. Lett. , vol.103 , pp. 026403
- Perdew, J.P.¹ Ruzsinszky, A.² Csonka, G.I.³ Constantin, L.A.⁴ Sun, J.⁵

27
- 33845328066
- A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
- DOI 10.1063/1.2370993
- Y. Zhao and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.2370993 125, 194101 (2006). (Pubitemid 44867314)
- (2006) Journal of Chemical Physics , vol.125 , Issue.19 , pp. 194101
- Zhao, Y.¹ Truhlar, D.G.²

28
- 84862168811
- 1549-9618 10.1021/ct300269u
- A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka, J. Chem. Theory. Comput. 1549-9618 10.1021/ct300269u 8, 2078 (2012).
- (2012) J. Chem. Theory. Comput. , vol.8 , pp. 2078
- Ruzsinszky, A.¹ Sun, J.² Xiao, B.³ Csonka, G.I.⁴

29
- 84864857079
- 0021-9606 10.1063/1.4742312
- J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 0021-9606 10.1063/1.4742312 137, 051101 (2012).
- (2012) J. Chem. Phys. , vol.137 , pp. 051101
- Sun, J.¹ Xiao, B.² Ruzsinszky, A.³

30
- 84873599199
- 0021-9606 10.1063/1.4789414
- J. Sun, R. Haunschild, B. Xiao, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.4789414 138, 044113 (2013).
- (2013) J. Chem. Phys. , vol.138 , pp. 044113
- Sun, J.¹ Haunschild, R.² Xiao, B.³ Scuseria, G.E.⁴ Perdew, J.P.⁵

31
- 0001469086
- 0556-2791 10.1103/PhysRevA.20.397
- G. L. Oliver and J. P. Perdew, Phys. Rev. A 0556-2791 10.1103/PhysRevA.20.397 20, 397 (1979).
- (1979) Phys. Rev. A , vol.20 , pp. 397
- Oliver, G.L.¹ Perdew, J.P.²

32
- 84884256934
- 0031-9007 10.1103/PhysRevLett.111.106401
- J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G. I. Csonka, G. E. Scuseria, and J. P. Perdew, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.111.106401 111, 106401 (2013).
- (2013) Phys. Rev. Lett. , vol.111 , pp. 106401
- Sun, J.¹ Xiao, B.² Fang, Y.³ Haunschild, R.⁴ Hao, P.⁵ Ruzsinszky, A.⁶ Csonka, G.I.⁷ Scuseria, G.E.⁸ Perdew, J.P.⁹

33
- 0000109748
- JCPSA6 0021-9606 10.1063/1.473182
- L. A. Curtis, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473182 106, 1063 (1997).
- (1997) J. Chem. Phys. , vol.106 , pp. 1063
- Curtis, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

34
- 22244474611
- Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
- DOI 10.1063/1.476538, PII S0021960698025197
- L. A. Curtis, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476538 109, 42 (1998). (Pubitemid 128678798)
- (1998) Journal of Chemical Physics , vol.109 , Issue.1 , pp. 42-55
- Curtiss, L.A.¹ Redfern, P.C.² Raghavachari, K.³ Pople, J.A.⁴

35
- 2342430096
- JPCAFH 1089-5639 10.1021/jp049908s
- Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp049908s 108, 2715 (2004).
- (2004) J. Phys. Chem. A , vol.108 , pp. 2715
- Zhao, Y.¹ Lynch, B.J.² Truhlar, D.G.³

36
- 61549134825
- PRBMDO 0163-1829 10.1103/PhysRevB.79.085104
- P. Haas, F. Tran, and P. Blaha, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.79.085104 79, 085104 (2009).
- (2009) Phys. Rev. B , vol.79 , pp. 085104
- Haas, P.¹ Tran, F.² Blaha, P.³

37
- 1642408436
- PRBMDO 0163-1829 10.1103/PhysRevB.69.075102
- V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075102 69, 075102 (2004).
- (2004) Phys. Rev. B , vol.69 , pp. 075102
- Staroverov, V.N.¹ Scuseria, G.E.² Tao, J.³ Perdew, J.P.⁴

38
- 84862237439
- PRBMDO 0163-1829 10.1103/PhysRevB.85.014111
- P. Hao, Y. Fang, J. Sun, G. I. Csonka, P. H. T. Philipsen, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.85.014111 85, 014111 (2012).
- (2012) Phys. Rev. B , vol.85 , pp. 014111
- Hao, P.¹ Fang, Y.² Sun, J.³ Csonka, G.I.⁴ Philipsen, P.H.T.⁵ Perdew, J.P.⁶

39
- 77956062988
- 1476-1122 10.1038/nmat2806
- L. Schimka, J. Harl, A. Stroppa, A. Gruneis, M. Marsman, F. Mittendorfer, and G. Kresse, Nat. Mater. 1476-1122 10.1038/nmat2806 9, 741 (2010).
- (2010) Nat. Mater. , vol.9 , pp. 741
- Schimka, L.¹ Harl, J.² Stroppa, A.³ Gruneis, A.⁴ Marsman, M.⁵ Mittendorfer, F.⁶ Kresse, G.⁷

40
- 79961076735
- PRBMDO 0163-1829 10.1103/PhysRevB.83.121410
- J. Sun, M. Marsman, A. Ruzsinszky, G. Kresse, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.83.121410 83, 121410 (R) (2011).
- (2011) Phys. Rev. B , vol.83 , pp. 121410
- Sun, J.¹ Marsman, M.² Ruzsinszky, A.³ Kresse, G.⁴ Perdew, J.P.⁵

41
- 0001564460
- PRLTAO 0031-9007 10.1103/PhysRevLett.76.660
- D. R. Hamann, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76. 660 76, 660 (1996).
- (1996) Phys. Rev. Lett. , vol.76 , pp. 660
- Hamann, D.R.¹

42
- 84866359468
- 1098-0121 10.1103/PhysRevB.86.094109
- B. Xiao, J. Sun, A. Ruzsinszky, J. Feng, and J. P. Perdew, Phys. Rev. B 1098-0121 10.1103/PhysRevB.86.094109 86, 094109 (2012).
- (2012) Phys. Rev. B , vol.86 , pp. 094109
- Xiao, B.¹ Sun, J.² Ruzsinszky, A.³ Feng, J.⁴ Perdew, J.P.⁵

43
- 77956543902
- PRBMDO 0163-1829 10.1103/PhysRevB.82.014101
- R. G. Hennig, A. Wadehra, K. P. Driver, W. D. Parker, C. J. Umrigar, and J. W. Wilkins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.82.014101 82, 014101 (2010).
- (2010) Phys. Rev. B , vol.82 , pp. 014101
- Hennig, R.G.¹ Wadehra, A.² Driver, K.P.³ Parker, W.D.⁴ Umrigar, C.J.⁵ Wilkins, J.W.⁶

44
- 33748995685
- Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
- DOI 10.1103/PhysRevB.74.121102
- E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.121102 74, 121102 (R) (2006). (Pubitemid 44455374)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.74 , Issue.12 , pp. 121102
- Batista, E.R.¹ Heyd, J.² Hennig, R.G.³ Uberuaga, B.P.⁴ Martin, R.L.⁵ Scuseria, G.E.⁶ Umrigar, C.J.⁷ Wilkins, J.W.⁸

45
- 0011236321
- PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
- G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
- (1999) Phys. Rev. B , vol.59 , pp. 1758
- Kresse, G.¹ Joubert, D.²

46
- 77955010483
- PRBMDO 0163-1829 10.1103/PhysRevB.81.115126
- J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.81.115126 81, 115126 (2010).
- (2010) Phys. Rev. B , vol.81 , pp. 115126
- Harl, J.¹ Schimka, L.² Kresse, G.³

47
- 1842816907
- PRBMDO 0163-1829 10.1103/PhysRevB.13.5188
- H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.13.5188 13, 5188 (1976).
- (1976) Phys. Rev. B , vol.13 , pp. 5188
- Monkhorst, H.J.¹ Pack, J.D.²

48
- 26144450583
- PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
- J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
- (1981) Phys. Rev. B , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

49
- 33746803715
- Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
- DOI 10.1103/PhysRevB.74.073101
- J. E. Peralta, J. Heyd, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.073101 74, 073101 (2006). (Pubitemid 44182257)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.74 , Issue.7 , pp. 073101
- Peralta, J.E.¹ Heyd, J.² Scuseria, G.E.³ Martin, R.L.⁴

50
- 33749832261
- Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides
- DOI 10.1103/PhysRevB.74.155108
- F. Tran, P. Blaha, K. Schwarz, and P. Novak, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.155108 74, 155108 (2006). (Pubitemid 44564643)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.74 , Issue.15 , pp. 155108
- Tran, F.¹ Blaha, P.² Schwarz, K.³ Novak, P.⁴

51
- 70350584534
- PRBMDO 0163-1829 10.1103/PhysRevB.80.115205
- K. Hummer, J. Harl, and G. Kresse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.80.115205 80, 115205 (2009).
- (2009) Phys. Rev. B , vol.80 , pp. 115205
- Hummer, K.¹ Harl, J.² Kresse, G.³

52
- 71449097985
- PRBMDO 0163-1829 10.1103/PhysRevB.80.155124
- J. Wrobel, K. J. Kurzydlowski, K. Hummer, G. Kresse, and J. Piechota, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.80.155124 80, 155124 (2009).
- (2009) Phys. Rev. B , vol.80 , pp. 155124
- Wrobel, J.¹ Kurzydlowski, K.J.² Hummer, K.³ Kresse, G.⁴ Piechota, J.⁵

53
- 23244460838
- PRBMDO 0163-1829 10.1103/PhysRevB.46.6671
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
- (1992) Phys. Rev. B , vol.46 , pp. 6671
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

54
- 0037171005
- First-principles simulation: Ideas, illustrations and the CASTEP code
- DOI 10.1088/0953-8984/14/11/301, PII S0953898402328315
- M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter. 0953-8984 10.1088/0953-8984/14/11/301 14, 2717 (2002). (Pubitemid 34288361)
- (2002) Journal of Physics Condensed Matter , vol.14 , Issue.11 , pp. 2717-2744
- Segall, M.D.¹ Lindan, P.J.D.² Probert, M.J.³ Pickard, C.J.⁴ Hasnip, P.J.⁵ Clark, S.J.⁶ Payne, M.C.⁷

55
- 78649696840
- PRBMDO 0163-1829 10.1103/PhysRevB.82.184108
- R. Maezono, N. D. Drummond, A. Ma, and R. J. Needs, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.82.184108 82, 184108 (2010).
- (2010) Phys. Rev. B , vol.82 , pp. 184108
- Maezono, R.¹ Drummond, N.D.² Ma, A.³ Needs, R.J.⁴

56
- 0036723441
- Analysis of equations of state for solids under high compressions
- DOI 10.1016/S0921-4526(02)01204-8, PII S0921452602012048
- S. Gaurav, B. S. Sharma, S. B. Sharma, and S. C. Upadhyaya, Physica B 0921-4526 10.1016/S0921-4526(02)01204-8 322, 328 (2002). (Pubitemid 34946754)
- (2002) Physica B: Condensed Matter , vol.322 , Issue.3-4 , pp. 328-339
- Gaurav, S.¹ Sharma, B.S.² Sharma, S.B.³ Upadhyaya, S.C.⁴

57
- 79957821347
- CPHCBZ 0010-4655 10.1016/j.cpc.2011.04.016
- A. Otero-de-la-Roza and V. Luaña, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2011.04.016 182, 1708 (2011).
- (2011) Comput. Phys. Commun. , vol.182 , pp. 1708
- Otero-De-La-Roza, A.¹ Luaña, V.²

58
- 0001303297
- 1098-0121 10.1103/PhysRevB.30.1773
- R. J. Needs and R. M. Martin, Phys. Rev. B 1098-0121 10.1103/PhysRevB.30. 1773 30, 1773 (1984).
- (1984) Phys. Rev. B , vol.30 , pp. 1773
- Needs, R.J.¹ Martin, R.M.²

59
- 0020191070
- x solid solutions at high pressure
- DOI 10.1016/0038-1098(82)90420-3
- A. Werner, J. A. Sanjurjo, and M. Cardona, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(82)90420-3 44, 155 (1982). (Pubitemid 13466053)
- (1982) Solid State Communications , vol.44 , Issue.2 , pp. 155-158
- Werner, A.¹ Sanjurjo, J.A.² Cardona, M.³

60
- 0141540608
- 2O) under pressure
- DOI 10.1002/zaac.200300122
- P. Kroll, M. Milko, and Z. Anorg, Allg. Chem. 10.1002/zaac.200300122 629, 1737 (2003). (Pubitemid 37186425)
- (2003) Zeitschrift fur Anorganische und Allgemeine Chemie , vol.629 , Issue.10 , pp. 1737-1750
- Kroll, P.¹ Milko, M.²

61
- 0001314377
- PRBMDO 0163-1829 10.1103/PhysRevB.57.13485
- S. A. Ostanin and V. Y. Trubitsin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.13485 57, 13485 (1998).
- (1998) Phys. Rev. B , vol.57 , pp. 13485
- Ostanin, S.A.¹ Trubitsin, V.Y.²

62
- 44649168315
- Phase transition and elastic constants of zirconium from first-principles calculations
- DOI 10.1088/0953-8984/20/23/235230, PII S0953898408667016
- Y. J. Hao, L. Zhang, X. R. Chen, Y. H. Li, and H. L. He, J. Phys.: Condens. Matter. 10.1088/0953-8984/20/23/235230 20, 235230 (2008). (Pubitemid 351777576)
- (2008) Journal of Physics Condensed Matter , vol.20 , Issue.23 , pp. 235230
- Hao, Y.-J.¹ Zhang, L.² Chen, X.-R.³ Li, Y.-H.⁴ He, H.-L.⁵

63
- 44949132944
- PRBMDO 0163-1829 10.1103/PhysRevB.77.224103
- C. Cazorla, D. Alfe, and M. J. Gillan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.77.224103 77, 224103 (2008).
- (2008) Phys. Rev. B , vol.77 , pp. 224103
- Cazorla, C.¹ Alfe, D.² Gillan, M.J.³

64
- 0001016422
- PRLTAO 0031-9007 10.1103/PhysRevLett.64.204
- H. Xia, S. J. Duclos, A. L. Ruoff, and Y. K. Vohra, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.64.204 64, 204 (1990).
- (1990) Phys. Rev. Lett. , vol.64 , pp. 204
- Xia, H.¹ Duclos, S.J.² Ruoff, A.L.³ Vohra, Y.K.⁴

65
- 33646256260
- PRBMDO 0163-1829 10.1103/PhysRevB.34.4679
- J. Z. Hu, L. D. Merkle, C. S. Menoni, and I. L. Spain, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.4679 34, 4679 (1986).
- (1986) Phys. Rev. B , vol.34 , pp. 4679
- Hu, J.Z.¹ Merkle, L.D.² Menoni, C.S.³ Spain, I.L.⁴

66
- 0001594738
- PRBMDO 0163-1829 10.1103/PhysRevB.58.11266
- A. Zupan, P. Blaha, K. Schwarz, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.11266 58, 11266 (1998).
- (1998) Phys. Rev. B , vol.58 , pp. 11266
- Zupan, A.¹ Blaha, P.² Schwarz, K.³ Perdew, J.P.⁴

67
- 0032667677
- PSSBBD 0370-1972 10.1002/(SICI)1521-3951(199901)211:1<275::AID- PSSB275>3.0.CO;2-O
- K. Gaal-Nagy, A. Bauer, M. Schmitt, K. Karch, P. Pavone, and D. Strauch, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(199901)211: 1<275::AID-PSSB275>3.0.CO;2-O 211, 275 (1999).
- (1999) Phys. Status Solidi B , vol.211 , pp. 275
- Gaal-Nagy, K.¹ Bauer, A.² Schmitt, M.³ Karch, K.⁴ Pavone, P.⁵ Strauch, D.⁶

68
- 26544470098
- PRBMDO 0163-1829 10.1103/PhysRevB.31.7819
- K. J. Chang and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.7819 31, 7819 (1985).
- (1985) Phys. Rev. B , vol.31 , pp. 7819
- Chang, K.J.¹ Cohen, M.L.²

69
- 38849107422
- PRBMDO 0163-1829 10.1103/PhysRevB.77.045136
- J. Harl and G. Kresse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.77. 045136 77, 045136 (2008).
- (2008) Phys. Rev. B , vol.77 , pp. 045136
- Harl, J.¹ Kresse, G.²

70
- 33750559983
- Semiempirical GGA-type density functional constructed with a long-range dispersion correction
- DOI 10.1002/jcc.20495
- S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20495 27, 1787 (2006). (Pubitemid 44672561)
- (2006) Journal of Computational Chemistry , vol.27 , Issue.15 , pp. 1787-1799
- Grimme, S.¹

71
- 34547139150
- 0021-9606 10.1063/1.2187006
- J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Angyan, J. Chem. Phys. 0021-9606 10.1063/1.2187006 124, 154709 (2006).
- (2006) J. Chem. Phys. , vol.124 , pp. 154709
- Paier, J.¹ Marsman, M.² Hummer, K.³ Kresse, G.⁴ Gerber, I.C.⁵ Angyan, J.G.⁶

72
- 0027556326
- 2 polymorphs: Quartz, coesite and stishovite
- DOI 10.1016/0167-6636(93)90083-4
- L. G. Liu, Mech. Mater. MSMSD3 0167-6636 10.1016/0167-6636(93)90083-4 14, 283 (1993). (Pubitemid 23623136)
- (1993) Mechanics of Materials , vol.14 , Issue.4 , pp. 283-290
- Liu Lin-gun¹

73
- 0013079615
- J. S. Weaver, D. W. Chipman, and T. Takahashi, Am. Mineral. 64, 604 (1979).
- (1979) Am. Mineral. , vol.64 , pp. 604
- Weaver, J.S.¹ Chipman, D.W.² Takahashi, T.³

74
- 77953102190
- PNASA6 0027-8424 10.1073/pnas.0912130107
- K. P. Driver, R. E. Cohen, Z. Wu, B. Militzer, P. López Ríos, M. D. Towler, R. J. Needs, and J. W. Wilkins, Proc. Nat. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.0912130107 107, 9519 (2010).
- (2010) Proc. Nat. Acad. Sci. USA , vol.107 , pp. 9519
- Driver, K.P.¹ Cohen, R.E.² Wu, Z.³ Militzer, B.⁴ López Ríos, P.⁵ Towler, M.D.⁶ Needs, R.J.⁷ Wilkins, J.W.⁸

75
- 23544464216
- PRBMDO 0163-1829 10.1103/PhysRevB.51.8610
- C. Lee and X. Gonze, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51. 8610 51, 8610 (1995)
- (1995) Phys. Rev. B , vol.51 , pp. 8610
- Lee, C.¹ Gonze, X.²

76
- 0000050443
- PRBMDO 0163-1829 10.1103/PhysRevB.55.3465
- B. B. Karki, M. C. Warren, L. Stixrude, G. J. Ackland, and J. Crain, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.3465 55, 3465 (1997).
- (1997) Phys. Rev. B , vol.55 , pp. 3465
- Karki, B.B.¹ Warren, M.C.² Stixrude, L.³ Ackland, G.J.⁴ Crain, J.⁵

77
- 0000507165
- 0567-7408 10.1107/S056774087900412X
- H. D'Amour, W. Denner, and H. Schulz, Acta. Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B 0567-7408 10.1107/S056774087900412X 35, 550 (1979).
- (1979) Acta. Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B , vol.35 , pp. 550
- D'Amour, H.¹ Denner, W.² Schulz, H.³

78
- 0346097315
- JAPIAU 0021-8979 10.1063/1.351945
- J. C. Boettger, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.351945 72, 5500 (1992).
- (1992) J. Appl. Phys. , vol.72 , pp. 5500
- Boettger, J.C.¹

79
- 25844514265
- Phase changes and the equation of state of Zr
- DOI 10.1088/0965-0393/13/7/001, PII S0965039305968733
- C. W. Greeff, Modell. Simul. Mater. Sci. Eng. 10.1088/0965-0393/13/7/001 13, 1015 (2005). (Pubitemid 41395427)
- (2005) Modelling and Simulation in Materials Science and Engineering , vol.13 , Issue.7 , pp. 1015-1027
- Greeff, C.W.¹

80
- 65649139613
- PRBMDO 0163-1829 10.1103/PhysRevB.79.155107
- G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P. H. T. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, and J. G. Ángyán, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.79.155107 79, 155107 (2009).
- (2009) Phys. Rev. B , vol.79 , pp. 155107
- Csonka, G.I.¹ Perdew, J.P.² Ruzsinszky, A.³ Philipsen, P.H.T.⁴ Lebègue, S.⁵ Paier, J.⁶ Vydrov, O.A.⁷ Ángyán, J.G.⁸

81
- 77955267218
- CMMSEM 0927-0256 10.1016/j.commatsci.2010.03.041
- S. L. Shang, A. Saengdeejing, Z. G. Mei, D. E. Kim, H. Zhang, S. Ganeshan, Y. Wang, and Z. K. Liu, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2010.03.041 48, 813 (2010).
- (2010) Comput. Mater. Sci. , vol.48 , pp. 813
- Shang, S.L.¹ Saengdeejing, A.² Mei, Z.G.³ Kim, D.E.⁴ Zhang, H.⁵ Ganeshan, S.⁶ Wang, Y.⁷ Liu, Z.K.⁸

82
- 0035794872
- Calculation of Debye temperature for crystalline structures - A case study on Ti, Zr, and Hf
- DOI 10.1016/S1359-6454(01)00002-7, PII S1359645401000027
- Q. Chen and B. Sundman, Acta. Mater. 1359-6454 10.1016/S1359-6454(01) 00002-7 49, 947 (2001). (Pubitemid 32284690)
- (2001) Acta Materialia , vol.49 , Issue.6 , pp. 947-961
- Chen, Q.¹ Sundman, B.²

83
- 23844468075
- Thermal equations of state of the α, β, and ω phases of zirconium
- DOI 10.1103/PhysRevB.71.184119
- Y. Zhao, J. Zhang, C. Pantea, J. Qian, L. L. Daemen, P. A. Rigg, R. S. Hixson, G. T. Gray, Y. Yang, L. Wang, Y. Wang, and T. Uchida, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.184119 71, 184119 (2005). (Pubitemid 43292147)
- (2005) Physical Review B - Condensed Matter and Materials Physics , vol.71 , Issue.18 , pp. 184119
- Zhao, Y.¹ Zhang, J.² Pantea, C.³ Qian, J.⁴ Daemen, L.L.⁵ Rigg, P.A.⁶ Hixson, R.S.⁷ Gray III, G.T.⁸ Yang, Y.⁹ Wang, L.¹⁰ Wang, Y.¹¹ Uchida, T.¹²

84
- 31144443774
- Zirconium under pressure: Phase transitions and thermodynamics
- DOI 10.1088/0953-8984/18/5/001, PII S0953898406085584
- I. Schnell and R. C. Albers, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/18/5/001 18, 1483 (2006). (Pubitemid 43133823)
- (2006) Journal of Physics Condensed Matter , vol.18 , Issue.5 , pp. 1483-1494
- Schnell, I.¹ Albers, R.C.²

85
- 0037064747
- Some aspects of pressure-induced ω → β transformation in group IVB elements
- DOI 10.1088/0953-8984/14/44/402, PII S0953898402379694
- K. D. Joshi, G. Jyoti, S. C. Gupta, and S. K. Sikka, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/14/44/402 14, 10921 (2002). (Pubitemid 35401554)
- (2002) Journal of Physics Condensed Matter , vol.14 , Issue.44 SPEC ISS. , pp. 10921-10925
- Joshi, K.D.¹ Jyoti, G.² Gupta, S.C.³ Sikka, S.K.⁴

86
- 79960645403
- PRBMDO 0163-1829 10.1103/PhysRevB.83.195131
- J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.83.195131 83, 195131 (2011).
- (2011) Phys. Rev. B , vol.83 , pp. 195131
- Klimeš, J.¹ Bowler, D.R.² Michaelides, A.³

87
- 78751484145
- JCPSA6 0021-9606 10.1063/1.3524336
- L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3524336 134, 024116 (2011).
- (2011) J. Chem. Phys. , vol.134 , pp. 024116
- Schimka, L.¹ Harl, J.² Kresse, G.³

88
- 84856423987
- PRBMDO 0163-1829 10.1103/PhysRevB.85.045205
- G. Kresse, M. Marsman, L. E. Hintzsche, and E. Flage-Larsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.85.045205 85, 045205 (2012).
- (2012) Phys. Rev. B , vol.85 , pp. 045205
- Kresse, G.¹ Marsman, M.² Hintzsche, L.E.³ Flage-Larsen, E.⁴

89
- 0000761435
- PRBMDO 0163-1829 10.1103/PhysRevB.22.3021
- R. B. Laughlin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.22.3021 22, 3021 (1980).
- (1980) Phys. Rev. B , vol.22 , pp. 3021
- Laughlin, R.B.¹

90
- 0021577977
- 2)
- DOI 10.1016/0038-1098(84)90010-3
- G. Wiech, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(84) 90010-3 52, 807 (1984). (Pubitemid 15439310)
- (1984) Solid State Communications , vol.52 , Issue.9 , pp. 807-809
- Wiech, G.¹

91
- 2442580840
- SSCOA4 0038-1098 10.1016/j.ssc.2004.04.027
- A. N. Trukhin, T. I. Dyuzheva, L. M. Lityagina, and N. A. Bendeliani, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2004.04.027 131, 1 (2004).
- (2004) Solid State Commun. , vol.131 , pp. 1
- Trukhin, A.N.¹ Dyuzheva, T.I.² Lityagina, L.M.³ Bendeliani, N.A.⁴

92
- 78651297325
- PSSBBD 0370-1972 10.1002/pssb.201046303
- T. M. Henderson, J. Paier, and G. E. Scuseria, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.201046303 248, 767 (2011).
- (2011) Phys. Status Solidi B , vol.248 , pp. 767
- Henderson, T.M.¹ Paier, J.² Scuseria, G.E.³

93
- 84858649339
- 10.1088/0953-8984/24/14/145504
- M. J. Lucero, T. M. Henderson, and G. E. Scuseria, J. Phys. Condens. Matter 10.1088/0953-8984/24/14/145504 24, 145504 (2012).
- (2012) J. Phys. Condens. Matter , vol.24 , pp. 145504
- Lucero, M.J.¹ Henderson, T.M.² Scuseria, G.E.³

94
- 84874549546
- CHREAY 0009-2665 10.1021/cr300374y
- X.-D. Wen, R. L. Martin, T. M. Henderson, and G. E. Scuseria, Chem. Rev. CHREAY 0009-2665 10.1021/cr300374y 113, 1063 (2013).
- (2013) Chem. Rev. , vol.113 , pp. 1063
- Wen, X.-D.¹ Martin, R.L.² Henderson, T.M.³ Scuseria, G.E.⁴

95
- 0001132752
- PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
- J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982).
- (1982) Phys. Rev. Lett. , vol.49 , pp. 1691
- Perdew, J.P.¹ Parr, R.G.² Levy, M.³ Balduz, J.L.⁴

96
- 4243612833
- PRLTAO 0031-9007 10.1103/PhysRevLett.51.184
- C. C. Wang, J. V. James, and J. F. Xia, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.184 51, 184 (1983).
- (1983) Phys. Rev. Lett. , vol.51 , pp. 184
- Wang, C.C.¹ James, J.V.² Xia, J.F.³

97
- 84878980758
- PRBMDO 0163-1829 10.1103/PhysRevB.87.214101
- Y. Fang, B. Xiao, J. Tao, J. Sun, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.87.214101 87, 214101 (2013).
- (2013) Phys. Rev. B , vol.87 , pp. 214101
- Fang, Y.¹ Xiao, B.² Tao, J.³ Sun, J.⁴ Perdew, J.P.⁵

98
- 84887547308
- s), reduced density gradient (s) and α distributions are illustrated for D-Si (110 plane) and α -quartz (100 plane). For stishovite, we only show the α distribution at (1 ̄ 10) plane.

99
- 0028461250
- D. Li, G. M. Bancroft, M. Kasrai, M. E. Fleet, R. A. Secco, X. H. Feng, K. H. Tan, and B. X. Yang, Am. Mineral. 79, 622 (1994).
- (1994) Am. Mineral. , vol.79 , pp. 622
- Li, D.¹ Bancroft, G.M.² Kasrai, M.³ Fleet, M.E.⁴ Secco, R.A.⁵ Feng, X.H.⁶ Tan, K.H.⁷ Yang, B.X.⁸

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.