Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide

Physical Review B - Condensed Matter and Materials Physics

Volumn 88, Issue 10, 2013, Pages

  Wang, Bao Tian ^a,b,c   Zhang, Ping ^b   Lizárraga, Raquel ^d   Di Marco, Igor ^c   Eriksson, Olle ^c  

^a SHANXI UNIVERSITY   (China)

^b INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS   (China)

^c UPPSALA UNIVERSITY   (Sweden)

^d UNIVERSIDAD AUSTRAL DE CHILE   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84884821908     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.88.104107     Document Type: Article

References (66)

1. J. Schoenes, Phys. Rep. PRPLCM 0370-1573 10.1016/0370-1573(80)90158-1 63, 301 (1980).
2. Y. Baer and J. Schoenes, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(80)91210-7 33, 885 (1980).
3. M. Idiri, T. Le Bihan, S. Heathman, and J. Rebizant, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.014113 70, 014113 (2004).
4. S.-W. Yu, J. G. Tobin, J. C. Crowhurst, S. Sharma, J. K. Dewhurst, P. Olalde-Velasco, W. L. Yang, and W. J. Siekhaus, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.165102 83, 165102 (2011).
5. J. G. Tobin and S. W. Yu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.167406 107, 167406 (2011).
6. Y. Q. An, A. J. Taylor, S. D. Conradson, S. A. Trugman, T. Durakiewicz, and G. Rodriguez, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106. 207402 106, 207402 (2011).
7. M. S. S. Brooks and P. J. Kelly, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(83)90234-X 45, 689 (1983). (Pubitemid 13546024)
8. S. L. Dudarev, M. R. Castell, G. A. Botton, S. Y. Savrasov, C. Muggelberg, G. A. D. Briggs, A. P. Sutton, and D. T. Goddard, Micron MCONEN 0968-4328 10.1016/S0968-4328(99)00115-8 31, 363 (2000). (Pubitemid 30149734)
9. C. E. Boettger and A. K. Ray, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10350 90, 1470 (2002).
10. K. N. Kudin, G. E. Scuseria, and R. L. Martin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.266402 89, 266402 (2002).
11. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.033101 76, 033101 (2007).
12. Q. Yin and S. Y. Savrasov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.225504 100, 225504 (2008).
13. L. Petit, A. Svane, Z. Szotek, W. M. Temmerman, and G. M. Stocks, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.045108 81, 045108 (2010).
14. P. Zhang, B.-T. Wang, and X.-G. Zhao, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.144110 82, 144110 (2010).
15. H. Y. Geng, H. X. Song, K. Jin, S. K. Xiang, and Q. Wu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.174115 84, 174115 (2011).
16. P. Santini, S. Carretta, G. Amoretti, R. Caciuffo, N. Magnani, and G. H. Lander, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.81.807 81, 807 (2009).
17. B. T. Wang, H. Shi, W. D. Li, and P. Zhang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.045119 81, 045119 (2010).
18. M. Colarieti-Tosti, O. Eriksson, L. Nordstrom, J. M. Wills, and M. S. S. Brooks, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.195102 65, 195102 (2002).
19. Q. Yin, A. Kutepov, K. Haule, G. Kotliar, S. Y. Savrasov, and W. E. Pickett, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.195111 84, 195111 (2011).
20. J. P. Dancausse, E. Gering, S. Heathman, and U. Benedict, High Press. Res. HPRSEL 0895-7959 10.1080/08957959008203190 2, 381 (1990).
21. S. M. Dorfman, F. Jiang, Z. Mao, A. Kubo, Y. Meng, V. B. Prakapenka, and T. S. Duffy, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.174121 81, 174121 (2010).
22. H. Y. Geng, Y. Chen, Y. Kaneta, and M. Kinoshita, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.054111 75, 054111 (2007).
23. B. T. Wang, H. Shi, W. D. Li, and P. Zhang, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2010.01.017 399, 181 (2010).
24. D. Manara, C. Ronchi, M. Sheindlin, M. Lewis, and M. Brykin, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2005.04.002 342, 148 (2005). (Pubitemid 40822106)
25. F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
26. D. A. Andersson, J. Lezama, B. P. Uberuaga, C. Deo, and S. D. Conradson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.024110 79, 024110 (2009).
27. T. Yamashita, N. Nitani, T. Tsuji, and H. Inagaki, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/S0022-3115(97)00031-7 247, 90 (1997).
28. S. L. Dudarev, D. N. Manh, and A. P. Sutton, Philos. Mag. B 1364-2812 10.1080/13642819708202343 75, 613 (1997).
29. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.1505 57, 1505 (1998).
30. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
31. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
32. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
33. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.16533 54, 16533 (1996).
34. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
35. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.R5467 52, R5467 (1995).
36. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.045104 73, 045104 (2006). (Pubitemid 43276668)
37. I. D. Prodan, G. E. Scuseria, J. A. Sordo, K. N. Kudin, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1953427 123, 014703 (2005). (Pubitemid 41037071)
38. C. E. Boettger and A. K. Ray, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097-461X(2000)80:4/5<824::AID-QUA30>3.0.CO;2-Z 80, 824 (2000).
39. M. Sanati, R. C. Albers, T. Lookman, and A. Saxena, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.014116 84, 014116 (2011).
40. elk is an all-electron full-potential linearized augmented plane wave with local orbitals [FP-(L)APW+lo] code, avalailable free of charge at http://elk.sourceforge.net
41. R. Hill, Phys. Phys. Soc. London PPSAAM 0370-1298 10.1088/0370-1298/65/5/ 307 65, 349 (1952).
42. M. E. Fine, L. D. Brown, and H. L. Marcus, Scr. Metall. SCRMBU 0036-9748 10.1016/0036-9748(84)90267-9 18, 951 (1984). (Pubitemid 14650897)
43. K. Parlinski, Z-.Q. Li, and Y. Kawazoe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.4063 78, 4063 (1997).
44. A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.134106 78, 134106 (2008).
45. A. Siegel, K. Parlinski, and U. D. Wdowik, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.104116 74, 104116 (2006). (Pubitemid 44484304)
46. A. A. Blanco, E. Francisco, and V. Luana, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.comphy.2003.12.001 158, 57 (2004).
47. F. Zhou and V. Ozolins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.085106 83, 085106 (2011).
48. B. C. Frazer, G. Shirane, D. E. Cox, and C. E. Olsen, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140.A1448 140, A1448 (1965).
49. R. Laskowski, G. K. H. Madsen, P. Blaha, and K. Schwarz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.140408 69, 140408 (R) (2004).
50. J. Faber and G. H. Lander, Phys. Rev. B 1098-0121 10.1103/PhysRevB.14. 1151 14, 1151 (1976).
51. X. D. Wen, R. L. Martin, L. E. Roy, G. E. Scuseria, S. P. Rudin, E. R. Batista, T. M. McCleskey, B. L. Scott, E. Bauer, J. J. Joyce, and T. Durakiewicz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4757615 137, 154707 (2012).
52. I. J. Fritz, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.322438 47, 4353 (1976).
53. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, Z. Szotek, W. M. Temmerman, and A. P. Sutton. Phys Status Solidi PSSABA 0031-8965 10.1002/(SICI)1521- 396X(199803)166:1<429::AID-PSSA429>3.0.CO;2-F 166, 429 (1998).
54. A. J. Devey, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2011.03. 012 412, 301 (2011).
55. G. Dolling, R. A. Cowley, and A. D. B. Woods, Can. J. Phys. CJPHAD 0008-4204 10.1139/p65-135 43, 1397 (1965).
56. J. W. L. Pang, W. J. L. Buyers, A. Chernatynskiy, M. D. Lumsden, B. C. Larson, and S. R. Phillpot, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.110.157401 110, 157401 (2013).
57. T. Livneh and E. Sterer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.085118 73, 085118 (2006). (Pubitemid 43323400)
58. T. Livneh, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/8/085202 20, 085202 (2008). (Pubitemid 351229846)
59. P. Goel, N. Choudhury, and S. L. Chaplot, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2008.03.020 377, 438 (2008).
60. Y. Yun, D. Legut, and P. M. Oppeneer, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2012.03.017 426, 109 (2012).
61. D. Taylor, Br. Ceram. Trans. J. 83, 32 (1984).
62. International Nuclear Safety Centre (INSC), Material Properties Database, Argonne National Laboratory, Illinois, USA, http://www.insc.anl.gov/matprop/
63. T. Arima, K. Idemitsu, Y. Inagaki, Y. Tsujita, M. Kinoshita, and E. Yakub, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2009.01.020 389, 149 (2009).
64. F. Grønvold, N. J. Kveseth, A. Sveen, and J. Tichý, J. Chem. Thermodyn. JCTDAF 0021-9614 10.1016/0021-9614(70)90042-X 2, 665 (1970).
65. J. J. Huntzicker and E. F. Westrum, J. Chem. Thermodyn. JCTDAF 0021-9614 10.1016/S0021-9614(71)80067-8 3, 61 (1971).
66. C. Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996).