Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles

Physica B: Condensed Matter

Volumn 404, Issue 16, 2009, Pages 2192-2196

  Zhao, Hongsheng ^a,b,c   Chang, Aimin ^a   Wang, Yunlan ^d  

^a XINJIANG TECHNICAL INSTITUTE OF PHYSICS AND CHEMISTRY   (China)

^b INSTITUTE OF SEMICONDUCTORS   (China)

^c UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^d NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

BaHfO3; Elastic properties; Electronic structures; First principles calculations

Indexed keywords

BAHFO3; BAND GAPS; CUBIC PEROVSKITE; ELASTIC PROPERTIES; EXPERIMENTAL DATA; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLE; FIRST-PRINCIPLES CALCULATIONS; INDIRECT SEMICONDUCTOR; IONIC BONDS; IONIC GROUP; PLANE-WAVE BASIS SET; POISSON'S RATIO; POLYCRYSTALLINE; PRESSURE DERIVATIVES; SHEAR MODULUS; SINGLE-CRYSTALLINE; WIDE GAP; YOUNG'S MODULUS;

ATOMS; BARIUM; BARIUM COMPOUNDS; COVALENT BONDS; ELASTIC CONSTANTS; ELASTIC MODULI; ELASTICITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HAFNIUM; HAFNIUM COMPOUNDS; LITHIUM BATTERIES; OXIDE MINERALS; PEROVSKITE; POISSON RATIO; SOLID STATE PHYSICS;

STRUCTURAL PROPERTIES;

EID: 67650117779     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2009.04.011     Document Type: Article

References (43)

1. Samantaray C.B., Sim H., and Hwang H. Microelectron. J. 36 8 (2005) 725
2. Samantaray C.B., Sim H., and Hwang H. Physica B 351 1-2 (2004) 158
3. Bednorz J.G., and Müller K.A. Phys. Rev. Lett. 52 25 (1984) 2289
4. Frederikse H.P.R., Thurber W.R., and Hosler W.R. Phys. Rev. 134 2A (1964) A442
5. Koonce C.S., Cohen M.L., Schooley J.F., et al. Phys. Rev. 163 2 (1967) 380
6. V.E. Henrich, Rep. Prog. Phys. (11) (1985) 1481.
7. Baettig P., Schelle C.F., LeSar R., et al. Chem. Mater. 17 6 (2005) 1376
8. Wang H., Wang B., Li Q., et al. Phys. Rev. B 75 24 (2007) 245209
9. Y. Tokura (Ed.), Colossal Magnetoresistive Oxides, Advances in Condensed Matter Science, vol. 2, Gordon and Breach, The Netherlands, 2000.
10. Millis A.J., Shraiman B.I., and Mueller R. Phys. Rev. Lett. 77 1 (1996) 175
11. Muta H., Kurosaki K., and Yamanaka S. J. Alloys Compd. 350 1-2 (2003) 292
12. Henrich V.E., and Cox P.A. The Surface Science of Metal Oxides (1996), Cambridge University Press, Cambridge
13. Mete E., Shaltaf R., and Ellialti{dotless}oǧlu S. Phys. Rev. B 68 3 (2003) 035119
14. Maekawa T., Kurosaki K., and Yamanaka S. J. Alloys Compd. 407 1-2 (2006) 44
15. Yu X., Luo X.-G., Chen G.-F., et al. Acta Phys. Sinica Ch. Ed. 56 9 (2007) 5366
16. Bouhemadou A., Djabi F., and Khenata R. Phys. Lett. A 372 24 (2008) 4527
17. Kitamura M., and Chen H. Ferroelectrics 210 1 (1998) 13
18. Poirier J.-P. Introduction to the Physics of the Earths Interior (Cambridge Topics in Mineral Physics). second ed. (2000), Cambridge University Press, Cambridge
19. Zhang J.L., and Evetts J.E. Mater. Lett. 15 5-6 (1993) 331
20. Segall M.D., Lindan P.J.D., Probert M.J., et al. J. Phys. Condens. Matter (11) (2002) 2717
21. Seidl A., Görling A., Vogl P., et al. Phys. Rev. B 53 7 (1996) 3764
22. Hamann D.R., Schlüter M., and Chiang C. Phys. Rev. Lett. 43 20 (1979) 1494
23. Oshikiri M., and Aryasetiawan F. Phys. Rev. B 60 15 (1999) 10754
24. Asahi R., Mannstadt W., and Freeman A.J. Phys. Rev. B 59 11 (1999) 7486
25. Majewski J.A., Birner S., Trellakis A., et al. Phys. Status Solidi C 1 8 (2004) 2003
26. Hammer B., Hansen L.B., and Nørskov J.K. Phys. Rev. B 59 11 (1999) 7413
27. Vanderbilt D. Phys. Rev. B 41 11 (1990) 7892
28. Laasonen K., Pasquarello A., Car R., et al. Phys. Rev. B 47 16 (1993) 10142
29. Laasonen K., Car R., Lee C., et al. Phys. Rev. B 43 8 (1991) 6796
30. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 12 (1976) 5188
31. Nielsen O.H., and Martin R.M. Phys. Rev. B 32 6 (1985) 3792
32. Fan C.-Z., Zeng S.-Y., Li L.-X., et al. Phys. Rev. B 74 12 (2006) 125118
33. Nye J.F. Physical Properties of Crystals: Their Representation by Tensors and Matrices (1985), Oxford University Press, USA
34. Wang J., Yip S., Phillpot S.R., et al. Phys. Rev. Lett. 71 25 (1993) 4182
35. Grimvall G. Thermophysical Properties of Materials. rev. sub. ed. (1999), North-Holland, Amsterdam
36. Yip S., Li J., Tang M., et al. Mater. Sci. Eng. A 317 1-2 (2001) 236
37. López Garciá A.R., de la Presa P., and Rodríguez A.M. Phys. Rev. B 44 17 (1991) 9708
38. W. Voight, Lehrbuch Der Kristallphysik, Johnson Reprint Corp, 1928.
39. Reuss A. Z. Angew. Math. Mech. 9 1 (1929) 49
40. Edward S., Anderson O.L., and Schreiber S.N. Elastic Constants and Their Measurement (1974), McGraw-Hill Education, New York
41. Anderson O.L. J. Phys. Chem. Solids 24 7 (1963) 909
42. Haines J., Léger J.M., and Bocquillon G. Annu. Rev. Mater. Res. 31 1 (2001) 1
43. Sun S.N., Kioussis N., Lim S.-P., et al. Phys. Rev. B 52 20 (1995) 14421