First-principles calculation of thermodynamic properties of TiO2 compound

Jisuan Wuli/Chinese Journal of Computational Physics

Volumn 28, Issue 1, 2011, Pages 105-110

  Hu, Yanfei ^a,b   Yuan, Yuquan ^a  

^a SICHUAN UNIVERSITY OF SCIENCE AND ENGINEERING   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Density functional theory; Quasi harmonic Debye model; Thermodynamics properties

Indexed keywords

BULK MODULUS; FIRST-ORDER PRESSURE; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HEAT CAPACITIES; LATTICE PARAMETERS; PLANE-WAVE PSEUDOPOTENTIAL METHOD; QUASI-HARMONIC DEBYE MODEL; THERMODYNAMICS PROPERTIES; TIO;

CALCULATIONS; ELASTIC MODULI; HARMONIC ANALYSIS; LATTICE CONSTANTS; PHONONS; THERMAL EXPANSION; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 79953073682     PISSN: 1001246X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (31)

1. 2 polymorphs [J]. J Phys Chem Solids, 2001, 62: 887-895.
2. 2 [J]. Appl Phys Lett, 2007, 90: 171903.
3. 2 rutile at high temperature [J]. Chin Phys Lett, 2007, 24 (9): 2646.
4. 2 [J]. Phys Rev B, 2002, 65: 224112.
5. 2 polymorphs under pressure: Ab initio calculations [J]. J Phys: Condens Matter, 2008, 20: 345218.
6. Glassford Keith M, Chelikowsky James R. Optical properties of titanium dioxide in the rutile structure [J]. Phys Rev B, 1992, 45 (7): 3874-3877.
7. Dewhurst J K, Lowther J E. High-pressure structural phases of titanium dioxide [J]. Phys Rev B, 1996, 54 (6): R3673-R3675.
8. 2 [J]. Mater Lett, 2002, 54: 375-381.
9. 2 up to 70GPa [J]. Solid State Commun, 1995, 94 (7): 519-524.
10. Kusaba K, Kikuchi M, Fukuoka K, Syono Y. Anisotropic phase transition of rutile under shock compression [J]. Phys Chem Miner, 1988, 15 (3): 238-245.
11. 2 polymorph [J]. Phys Rev B, 2004, 70: 212101.
12. 2 identified via first-principles calculations [J]. Phys Rev Lett, 2007, 98 (3): 035502.
13. Acta Physica Sinica, 2008, 57 (1): 482-487.
14. Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects [J]. Phys Rev, 1965, 140 (4A): A1133-A1138.
15. Hohenberg P, Kohn W. Inhomogeneous electron gas [J]. Phys Rev, 1964, 136 (3B): B864-B871.
16. Troullier N, Martins J L. Efficient pseudopotentials for plane-wave calculations [J]. Phys Rev B, 1991, 43: 1993-2006.
17. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism [J]. Phys Rev B, 1990, 40: 7892-7895.
18. Ceperley D M. Alder B J. Ground state of the electron gas by a stochastic method [J]. Phys Rev Lett, 1980, 45: 566-569.
19. Perdew J P, Zunger A. Self-interaction correction to density-functional approximations for many-electron systems [J]. Phys Rev B, 1981, 23: 5048-5079.
20. James D P, Hendrik J M. Special points for Brillouin-zone integrations-a reply [J]. Phys Rev B, 1977, 16 (4): 1748-1749.
21. Hendrik J M, James D P. Special points for Brillouin-zone integrations [M]. Phys Rev B, 1976, 13 (12): 5188-5192.
22. Grimvall G. Thermophysical properties of materials [M]. Amsterdam: Elsevier, 1999.
23. 3 [J]. J Molec Struct (Theochem), 1996, 368: 245.
24. Florez M, Recio J M, Francisco E, et al. First-principles study of the rocksalt-cesium chloride relative phase stability in alkali halides [J]. Phys Rev B, 2002, 66: 144112.
25. Blanco M A, Francisco E, Luana V. Gibbs: Isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model [J]. Comput Phys Commun, 2004, 158: 57-72.
26. Poirer J P. Introduction to the physics of the earth's interior [M]. England: Cambridge University Press, 1991.
27. 2 [J]. J Phys Chem A, 1998, 102: 1595-1601.
28. 2 polymorphs [J]. Phys Rev B, 2001, 63: 094107.
29. Francis B. Finite elastic strain of cubic crystals [J]. Phys Rev, 1947, 71: 809.
30. Murnaghan F D. The compressibility of media under extreme pressures [J]. Proc Natl Acad Sci, 1944, 30: 244.
31. Milman V. Properties of complex inorganic solids [M]. New York: Plenum, 1997.