Structural and magnetic phase transitions in simple oxides using hybrid functionals

Molecular Simulation

Volumn 31, Issue 5, 2005, Pages 367-377

  Alfredsson, M ^a   Brodholt, J P ^a   Wilson, P B ^a   Price, G D ^a   Cora F ^b   Calleja, M ^c   Bruin, R ^c   Blanshard, L J ^d   Tyer, R P ^d  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d DARESBURY LABORATORY   (United Kingdom)

Author keywords

Alkaline earth oxide; DFT; FeO; GGA; Hybrid functional; LDA

Indexed keywords

ALKALINE EARTH METAL COMPOUNDS; ELASTIC MODULI; IRON OXIDES; MATHEMATICAL MODELS; PRESSURE EFFECTS; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

ALKALINE EARTH OXIDES; DENSITY FUNCTIONAL THEORY (DFT); GENERALIZED FUNCTIONAL THEORY (GGA); LOCAL DENSITY APPROXIMATION (LDA);

PHASE TRANSITIONS;

EID: 20544442514     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020500066684     Document Type: Article

References (64)

1. R.M. Martin. Electronic structure - basic theory and practical methods, Cambridge University press, Cambridge, UK (2004), and ref. there in.
2. A. Zupan, M. Causa. Density-Functional LCAO Calculations for solids - Comparison among Hartree-Fock, DFT local-density approximation, and DFT generalised gradient approximation structural-properties. Int. J. Quantum Chem., 56, 337 (1995).
3. M.-P. Habas, R. Dovesi, A. Lichanot. The B1 reversible arrow B2 phase transition in alkaline-earth oxides: a comparison of ab inition Hartree-Fock and density functional calculations. J. Phys.: Condens. Matter, 10, 6897 (1998).
4. N. Moll, M. Bockstedt, M. Fuchs, E. Pehlke, M. Scheffler. Application of generalised gradient approximations: The diamond - beta-tin phase transition of Si and Ge. Phys. Rev. B, 52, 2550 (1995).
5. A.D. Becke. Density-functional themochemistry. III The role of exact exchange. J. Chem. Phys., 98, 5648 (1988).
6. C. Lee, W. Yang, R.G. Parr. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B, 37, 785 (1988).
7. M. Alfredsson, G.D. Price, C.R.A. Catlow, R. Orlando, S.C. Parker, J.P. Brodholt. Electronic structure of the antiferromagnetic B1-structures FeO. Phys. Rev. B, (2004) in press.
8. F. Illias, R.L. Martin. Magnetic coupling in ionic solids studied by density functional theory. J. Chem. Phys., 108, 2519 (1998).
9. I.de P.R. Moreira, F. Illas, R.L. Martin. Effect of Fock exchange on the electronic structure and magnetic coupling in NiO. Phys. Rev. B, 65, 155102 (2002).
10. T. Bredow, A.R. Gerson. Effect of exchange and correlation on bulk properties of MgO, NiO and CoO. Phys. Rev. B, 61, 5194 (2000).
11. W.C. Mackrodt, D.S. Middlemiss, T.G. Owens. Hybrid density functional theory study on vanadium monoxide. Phys. Rev. B, 69, 115119 (2004).
12. F. Corà. The performance of hybrid density-functional theory in solid state chemistry - the case of BaTiO3. Mol. Phys., (2004) in press.
13. F. Corà, M. Alfredsson, G. Mallia, D.S. Middlemiss, W.C. Mackrodt, R. Dovesi, R. Orlando. The performance of hybrid density functionals in solid state chemistry. In Density Functional Theory in Inorganic Chemistry, Structure and Bonding, J. McGrady, N. Kaltsoyannis (Eds), Vol. 20, Springer-Verlag, Heidelberg, 113, 117-232 (2004).
14. N. Wilson, J. Muscat. The calculation of structural, elastic and phase stability properties of mineals using first principles techniques: A comparison of HF, DFT and hybrid functional treatments of exchange and correlation. Mol. Sim., 28, 903 (2002).
15. P. Richet, H.K. Mao, P. Bell. Static Compression and equation of state of CaO to 1.35 Mbar. J. Geophys. Res. (Solid Earth), 93(15), 279 (1986).
16. Y. Sato, R. Jeanloz. Phase Transition in SrO. J. Geophys. Res., 86, 1773 (1981).
17. J.F. Mammone, H.K. Mao, P.M. Bell. Equation of State of CaO under static pressure conditions. Geophys. Res. Lett., 8, 140 (1981).
18. A.R. Oganov, M.J. Gillan, G.D. Price. Ab initio lattice dynamics and structural stability of MgO. J. Chem. Phys., 118, 10174 (2003).
19. M.J. Mehl, R.E. Cohen, H. Krakauer. Linearized augmented plane-wave electronic-structure calculations for MgO and CaO. J. Geophys. Res. (Solid Earth), 93, 8009 (1988).
20. M.J. Mehl, R. Hemley, L.L. Boyer. Potential-induced breathing model for elastic moduli and high-pressure behaviour of the cubic alkaline-earth oxides. Phys. Rev. B, 33, 8685 (1986).
21. P. Cortona, A.V. Monteleone. Ab initio calculations of cohesive and structural properties of the alkali-earth oxides. J. Phys.: Condens. Matter, 8, 8983 (1996).
22. C.E. Sims, G.D. Barrera, N.L. Allan, W.C. Mackrodt. Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides Phys. Rev. B, 57, 11164 (1998).
23. S.I. Karato. The dynamic structure of the deep Earth, Princeton University Press, Princeton, US (2003).
24. F.A. Cotton, G. Wilkinson. Advanced Inorganic Chemistry; A Comprehensive Text, 4th Ed., John-Wiley and Sons, New York (1980).
25. The National Lime Association; www.lime.org.
26. R. Jeanloz, T.J. Ahrens, H.K. Mao, P.M. Bell. B1-B2 transition in calcium-oxide from shock-wave and diamond-cell experiments. Science, 206, 829 (1979).
27. T.S. Duffy, R.J. Hemley, H.K. Mao. Equation of state and shear strength at Multimegabar Pressures: Magnesium Oxide to 227 GPa: Phys. Rev. Lett., 74, 1371 (1995).
28. A.R. Oganov, P.I. Dorogokupets. All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability. Phys. Rev. B, 67, 224110 (2003).
29. N.D. Drammond, G.J. Ackland. Ab initio quasiharmonic equation of state for dynamically stabilized soft-mode materials. Phys. Rev. B, 65, 184104 (2002).
30. B.B. Karki, L. Stixrude, S.J. Clark, M.C. Warren, G.J. Ackland, J. Crain. Structure and elasticity of MgO at high-presure. Am. Mineral., 82, 51 (1997).
31. S.T. Weir, Y.K. Vohra, A.L. Ruoff. High-pressure phase transitions and the equation of states of BaS and BaO. Phys. Rev. B, 33, 4221 (1986).
32. L. Liu, W.A. Bassett. Effect of pressure on crystal-structure and lattice-parameters of BaO. J. Geophys. Res., 77, 4934 (1972).
33. Y. Fei, H.K. Mao. In-situ determination of the NiAs phase of FeO at high-pressure and temperature. Scicence, 266, 1678 (1994).
34. M. Murakami, K. Hirose, S. Ono, F. Tsuchiya, M. Isshiki, T. Watanuki. High pressure and high temperature phase transition of FeO. Phys. Earth and Plant. Inter., (2004) Article in press.
35. I.I. Mazin, Y. Fei, R. Downs, R. Cohen. Possible polytypism in FeO at high pressures. Am. Miner., 83, 451 (1998).
36. H. Bizette. Sur lorientation par le champ magnetique de quelques molecules et de quelques cristaux. Ann. Phys., 1, 295 (1946).
37. N.C. Tombs, H.P. Rooksby. Nature, 165, 442 (1950).
38. Z. Fang, I.V. Solovyev, H. Sawada, K. Terakura. First-principles study on electronic structures and phase stability of MnO and FeO under high pressure. Phys. Rev. B, 59, 762 (1999).
39. M.P. Pasternak, R.D. Taylor, R. Jeanloz, X. Li, J.H. Nguyen, C.A. McCammon. High pressure collapse of magnetism in Fe0.94O: Mössbauer Spectroscopy beyond 100 GPa. Phys. Rev. Lett., 79, 5046 (1997).
40. J. Badro, V.V. Struzhkin, J. Shu, R.J. Hemley, H.K. Mao. Magnetism in FeO at Megabar pressures from X-ray emission Spectroscopy. Phys. Rev. Lett., 83, 4101 (1999).
41. V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I.J. Bush. CRYSTAL03, Users Manual, University of Turin, Turin, Italy (2003).
42. P.A.M. Dirac. Proc. Cambridge Phil. Soc., 26, 376 (1930).
43. J.P. Perdew, Y. Wang. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Phys. Rev. B, 33, 8800 (1986).
44. J.P. Perdew, Y. Wang. Erratum: Accurate and simple density functional for the electronic exchange energy: Generalise gradient approximation. Phys. Rev. B, 40, 3399 (1989).
45. J.P. Perdew, Y. Wang. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B, 45, 13244 (1992).
46. J.P. Perdew. Electronic structure of Solids 1991, Akademie Verlag, Berlin (1991).
47. S.H. Vosko, L. Wilk, M. Nusair. Accurate spin-dependent electron liquid correlation energies for local spin-density calculations - a critical analysis. Can. J. Phys., 58, 1200 (1980).
48. M.F. Guest, V.R. Saunders. Methods for converging open-shell Hartree-Fock wave-functions. Mol. Phys., 28, 819 (1974).
49. M.I. McCarthy, N.M. Harrison. Ab initio determination of the bulk properties of MgO. Phys. Rev. B, 49, 8574 (1994).
50. Towler (1992), www.chimifm.unito.it/teorica/crystal/Basis_Sets/iron.html
51. P. Spellucci. An SQP method for general nonlinear program using only equatlity constrained subproblems. Math. Prog., 82, 413 (1998) www.mathematik.tu-darmstadt.de/ags/ag8/Mitglieder/spellucci_de.html.
52. H.B. Schlegel. Optimization of equilibrium geometries and transition structures. J. Comp. Chem., 3, 214 (1982).
53. F.D. Murnaghan. Proc. Natl. Acad. Sci. USA, 30, 244 (1944).
54. Paul Wilson, Wolfgang Emmerich, John Brodholt. Leveraging HTC for UK eScience with Very Large Condor pools: Demand for transforming untapped power into results. Proceedings of the UK e-Science All Hands Meeting 2004, 308-315 (2004), ISBN 1-904425-21-6.
55. M. Calleja, R. Bruin, M.G. Tucker, M.T. Dove, R.P. Tyer, L.J. Blanshard, K. Kleese van Dam, R.J. Allan, C. Chapman, W. Emmerich, P.B. Wilson, J.P. Brodholt, A. Thandavan, V.N. Alexandrov. Collabrative grid infrastructure for molecular simulations: the Minerals, minigrid as a prototype integrated compute and data-grid. Molecular Simulations, pp. 317-328.
56. R.W. Moore, C. Baru, Chapter 11. In Grid Computing: Making The Global Infrastructure a Reality, F. Berman, A.J.G. Hey, G. Fox (Eds), John Wiley, New York (2003).
57. M. Doherty, K. Kleese, M. Williams, B. Strong, L. Blanshard, R. Tyer, T. Folkes, D. Corney, A. Sansum, M. Bly, N. White. Proceedings of UK e-Science All Hands Meeting, 51-58 (2003), (EPSRC, ISBN 1-904425-11-9).
58. M.T. Dove, M. Calleja, J. Wakelin, K. Trachenko, G. Ferlat, P. Murray-Rust, N.H. de Leeuw, Z. Du, G.D. Price, P.B. Wilson, J.P. Brodholt, M. Alfredsson, A. Marmier, R.P. Tyer, L.J. Blanshard, R.J. Allan, K. Kleese van Dam, I.T. Todorov, W. Smith, V.N. Alexandrov, G.J. Lewis, A. Thandavan, S.M. Hasan. Proceedings of UK e-Science All Hands Meeting 2003, 302-305, (EPSRC, ISBN 1-904425-11-9).
59. R.W.G. Wyckoff. Crystal Structures, 2nd Ed., Vol. 1, John Wiley and Sons, Inc, New York (1965).
60. M. Uludogan, T. Cagin, A. Strachan, W.A. Goddard III. Ab initio studies of pressure induced phase transition in BaO. J. Compt.-Aided Mat. Design, 8, 193 (2001).
61. A. Aguado, L. Bernasconi, P.A. Madden. Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO and BaO. J. Chem. Phys., 118, 5704 (2003).
62. R.E. Cohen, I.I. Mazin, D.G. Isaak. Magnetic collapse in transtition metals oxides at high pressures: Implication for the Earth. Science, 275, 654 (1997).
63. E. Knittle, R. Jeanloz. High-pressure metallization of FeO and implications for the Earth Core. Geophys. Res. Lett., 13, 1541 (1986).
64. O.L. Anderson, P. Andreatch Jr. J. Am. Ceram. Soc., 49, 404 (1966).