Equations of state and thermodynamics of solids using empirical corrections in the quasiharmonic approximation

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 18, 2011, Pages

  Otero De La Roza, A ^a,b   Luaña, Víctor ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 82455179052     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.184103     Document Type: Article

References (93)

1. P. Hohenberg and W. Kohn, Phys. Rev. B PRBMDO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, 1133 (1965).
3. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1988).
4. D. C. Wallace, Thermodynamics of Crystals (Dover, New York, 1972).
5. S. Narasimhan and S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.064302 65, 064302 (2002).
6. S. Mehta, G. D. Price, and D. Alfè, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2374892 125, 194507 (2006). (Pubitemid 44867353)
7. A. J. Hatt, B. C. Melot, and S. Narasimhan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.134418 82, 134418 (2010).
8. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.075102 69, 075102 (2004).
9. G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P. H. T. Philipsen, S. Lebegue, J. Paier, O. A. Vydrov, and J. G. Angyan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.155107 79, 155107 (2009).
10. P. Haas, F. Tran, P. Blaha, K. Schwarz, and R. Laskowski, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.195109 80, 195109 (2009).
11. P. Haas, F. Tran, and P. Blaha, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.085104 79, 085104 (2009).
12. B. Grabowski, T. Hickel, and J. Neugebauer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.024309 76, 024309 (2007).
13. A. van de Walle and G. Ceder, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.14992 59, 14992 (1999).
14. K. Kunc and K. Syassen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.134102 81, 134102 (2010).
15. L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3524336 134, 024116 (2011).
16. F. Favot and A. Dal Corso, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.60.11427 60, 11427 (1999).
17. A. Dal Corso and S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.273 62, 273 (2000).
18. A. A. Quong and A. Y. Liu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.7767 56, 7767 (1997).
19. A. Zupan, P. Blaha, K. Schwarz, and J. P. Perdew, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.11266 58, 11266 (1998).
20. J. P. Perdew and K. Schmidt, Density Functional Theory and Its Application to Materials (AIP, Melville, NY, 2001).
21. A. Otero-de-la Roza and V. Luaña, Phys. Rev. B (to be published).
22. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. PRBMDO 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
23. P. Carrier, R. M. Wentzcovitch, and J. Tsuchiya, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.064116 76, 064116 (2007).
24. A. Otero-de-la Roza and V. Luaña, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2011.04.016 182, 1708 (2011).
25. A. Otero-de-la Roza and V. Luaña, Comput. Theor. Chem. CPHCBZ 2210-271X 10.1016/j.comptc.2011.03.050 975, 111 (2011).
26. Z. Q. Wu, R. M. Wentzcovitch, K. Umemoto, B. S. Li, K. Hirose, and J. C. Zheng, J. Geophys. Res. JGREA2 0148-0227 10.1029/2007JB005275 113, B06204 (2008).
27. Z. Q. Wu, R. M. Wentzcovitch, K. Umemoto, B. S. Li, K. Hirose, and J. C. Zheng, J. Geophys. Res. JGREA2 0148-0227 10.1029/2009JB000828 115, B05201 (2010).
28. A. B. Alchagirov, J. P. Perdew, J. C. Boettger, R. C. Albers, and C. Fiolhais, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.63.224115 63, 224115 (2001).
29. M. A. Blanco, E. Francisco, and V. Luaña, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.comphy.2003.12.001 158, 57 (2004).
30. A. Otero-de-la Roza, V. Luaña, and D. Abbasi, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2011.05.009 182, 2232 (2011).
31. J. Slater, Introduction to Chemical Physics (McGraw-Hill, New York, 1939).
32. V. L. Moruzzi, J. F. Janak, and K. Schwarz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.790 37, 790 (1988).
33. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009)
34. [http://www.quantum-espresso.org].
35. D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.41.7892 41, 7892 (1990).
36. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
37. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
38. B. Li, K. Woody, and J. Kung, J. Geophys. Res. JGREA2 0148-0227 10.1029/2005JB004251 111, B11206 (2006). (Pubitemid 47248770)
39. F. Occelli, P. Loubeyre, and R. LeToullec, Nat. Mater. 1476-1122 10.1038/nmat831 2, 151 (2003).
40. K. Syassen and W. B. Holzapfel, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.325497 49, 4427 (1978). (Pubitemid 8634881)
41. A. Dewaele, P. Loubeyre, and M. Mezouar, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.094112 70, 094112 (2004).
42. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Thomson Learning, London, 1976).
43. N. D. Mermin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.137.A1441 137, A1441 (1965).
44. S. Speziale, C. S. Zha, T. S. Duffy, R. J. Hemley, and H. K. Mao, J. Geophys. Res. JGREA2 0148-0227 10.1029/2000JB900318 106, 515 (2001).
45. Y. Tange, Y. Nishihara, and T. Tsuchiya, J. Geophys. Res. JGREA2 0148-0227 10.1029/2008JB005813 114, B03208 (2009).
46. G. Fiquet, D. Andrault, J. P. Itié, P. Gillet, and P. Richet, Phys. Earth Planet. Inter. PEPIAM 0031-9201 10.1016/0031-9201(95)03109-X 95, 1 (1996).
47. S. V. Sinogeikin, J. M. Jackson, B. O'Neill, J. W. Palko, and J. D. Bass, Rev. Sci. Instrum. RSINAK 0034-6748 10.1063/1.1150183 71, 201 (2000).
48. L. S. Dubrovinsky and S. K. Saxena, Phys. Chem. Miner. PCMIDU 0342-1791 10.1007/s002690050070 24, 547 (1997).
49. A. Dewaele, F. Datchi, P. Loubeyre, and M. Mezouar, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.094106 77, 094106 (2008).
50. R. Reeber and K. Wang, J. Electron. Mater. JECMA5 0361-5235 10.1007/BF02666175 25, 63 (1996).
51. A. D. Chijioke, W. J. Nellis, and I. F. Silvera, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2071449 98, 073526 (2005). (Pubitemid 41501967)
52. Y. Akahama, M. Nishimura, K. Kinoshita, H. Kawamura, and Y. Ohishi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.045505 96, 045505 (2006). (Pubitemid 43270888)
53. G. Langelaan and S. Saimoto, Rev. Sci. Instrum. RSINAK 0034-6748 10.1063/1.1149928 70, 3413 (1999).
54. Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky, and R. Ahuja, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2219081 100, 023533 (2006). (Pubitemid 44179543)
55. O. Anderson and K. Zou, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 10.1063/1.555873 19, 69 (1990).
56. M. Jacobs and R. Schmid-Fetzer, Phys. Chem. Miner. PCMIDU 0342-1791 10.1007/s00269-010-0371-6 37, 1 (2010).
57. CRC Handbook of Chemistry and Physics, edited by D. R. Lide and W. M. Haynes (CRC Press, Boca Raton, FL, 2010).
58. R. Vogelgesang, A. K. Ramdas, S. Rodriguez, M. Grimsditch, and T. R. Anthony, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.3989 54, 3989 (1996).
59. C. S. Zha, H. K. Mao, and R. J. Hemley, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.240466697 97, 13494 (2000).
60. E. S. Zouboulis, M. Grimsditch, A. K. Ramdas, and S. Rodriguez, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.2889 57, 2889 (1998).
61. H. J. McSkimin and P. Andreatch, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1661636 43, 2944 (1972).
62. G. N. Kamm and G. A. Alers, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1713309 35, 327 (1964).
63. D. Gerlich and E. S. Fisher, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(69)90377-1 30, 1197 (1969).
64. R. R. Reeber, K. Goessel, and K. Wang, Eur. J. Mineral. 7, 1039 (1995).
65. G. A. Slack and S. F. Bartram, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.321373 46, 89 (1975).
66. A. C. Victor, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1701288 36, 1903 (1962).
67. E. D. Eastman, A. M. Williams, and T. F. Young, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja01670a010 46, 1178 (1924).
68. W. F. Giauque and P. F. Meads, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja01852a027 63, 1897 (1941).
69. D. B. Fraser and A. C. H. Hallett, Can. J. Phys. CJPHAD 0008-4204 10.1139/p65-018 43, 193 (1965).
70. A. J. Leadbetter, J. Phys. C: Solid State Phys. JPSOAW 0022-3719 10.1088/0022-3719/1/6/304 1, 1481 (1968).
71. D. B. Downie and J. F. Martin, J. Chem. Thermodyn. JCTDAF 0021-9614 10.1016/0021-9614(80)90176-7 12, 779 (1980).
72. P. D. Pathak and N. G. Vasavada, J. Phys. C: Solid State Phys. JPSOAW 0022-3719 10.1088/0022-3719/3/2/002 3, L44 (1970).
73. R. M. Nicklow and R. A. Young, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.129.1936 129, 1936 (1963).
74. Thermophysical Properties of Matter, edited by Y. Touloukian (IFI/Plenum, New York, 1970).
75. R. M. Wentzcovitch, B. B. Karki, M. Cococcioni, and S. de Gironcoli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.018501 92, 018501 (2004).
76. R. Stedman, L. Almqvist, and G. Nilsson, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.162.549 162, 549 (1967).
77. R. M. Wentzcovitch, Y. G. Yu, and Z. Wu, in Theoretical and Computational Methods in Mineral Physics: Geophysical Applications, Reviews in Mineralogy & Geochemistry, edited by, R. Wentzcovitch, and, L. Stixrude, (Mineralogical Society of America and Geochemical Society, Washington, DC, 2010), Vol. 71, pp. 59-98.
78. A. S. Mikhaylushkin, S. I. Simak, L. Dubrovinsky, N. Dubrovinskaia, B. Johansson, and I. A. Abrikosov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.165505 99, 165505 (2007). (Pubitemid 47613338)
79. A. B. Belonoshko, P. I. Dorogokupets, B. Johansson, S. K. Saxena, and L. Koči, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.104107 78, 104107 (2008).
80. S. Tateno, K. Hirose, Y. Ohishi, and Y. Tatsumi, Science SCIEAS 0036-8075 10.1126/science.1194662 330, 359 (2010).
81. T. Ishikawa, T. Tsuchiya, and J. Tsuchiya, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.212101 83, 212101 (2011).
82. O. Mathon, F. Baudelet, J. P. Itié, A. Polian, M. d'Astuto, J. C. Chervin, and S. Pascarelli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.255503 93, 255503 (2004). (Pubitemid 40141846)
83. G. Steinle-Neumann, L. Stixrude, and R. Cohen, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.2237239100 101, 33 (2004). (Pubitemid 38084198)
84. H. C. Hsueh, J. Crain, G. Y. Guo, H. Y. Chen, C. C. Lee, K. P. Chang, and H. L. Shih, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.052420 66, 052420 (2002).
85. N. Marzari, D. Vanderbilt, A. De Vita, and M. C. Payne, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3296 82, 3296 (1999).
86. E. G. Moroni, G. Kresse, J. Hafner, and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.15629 56, 15629 (1997).
87. H. L. Zhang, S. Lu, M. P. J. Punkkinen, Q. M. Hu, B. Johansson, and L. Vitos, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.132409 82, 132409 (2010).
88. J. J. Adams, D. S. Agosta, R. G. Leisure, and H. Ledbetter, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2365714 100, 113530 (2006). (Pubitemid 46012160)
89. H. K. Mao, W. A. Bassett, and T. Takahashi, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1708965 38, 272 (1967).
90. A. P. Jephcoat, H. K. Mao, and P. M. Bell, J. Geophys. Res. JGREA2 0148-0227 10.1029/JB091iB05p04677 91, 4677 (1986).
91. H. K. Mao, Y. Wu, L. C. Chen, J. F. Shu, and A. P. Jephcoat, J. Geophys. Res. JGREA2 0148-0227 10.1029/JB095iB13p21737 95, 21737 (1990).
92. A. Dewaele, P. Loubeyre, F. Occelli, M. Mezouar, P. I. Dorogokupets, and M. Torrent, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.215504 97, 215504 (2006). (Pubitemid 44808144)
93. S. Klotz and M. Braden, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.3209 85, 3209 (2000).