Electronic structure and elastic properties of TiB 2 and ZrB 2

Computational Materials Science

Volumn 61, Issue , 2012, Pages 150-157

  Kumar, R ^a   Mishra, M C ^a   Sharma, B K ^a   Sharma, V ^b   Lowther, J E ^b   Vyas, V ^c   Sharma, G ^c  

^a UNIVERSITY OF RAJASTHAN   (India)

^b UNIVERSITY OF THE WITWATERSRAND   (South Africa)

^c BANASTHALI UNIVERSITY   (India)

Author keywords

Charge transfer; Elastic property; Electron momentum density; Electronic structure; FP LAPW; LCAO; PAW method

Indexed keywords

ELASTIC PROPERTIES; ELECTRON MOMENTUM DENSITIES; FP-LAPW; LCAO; PAW METHOD;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY; ZIRCONIUM;

ELASTICITY;

EID: 84860377815     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.03.055     Document Type: Article

References (66)

1. N.L. Okamoto, M. Kusakari, K. Tanaka, H. Inui, M. Yamaguchi, and S. Otani J. Appl. Phys. 93 2003 88
2. J. Nowacki J. Mater. Process. Technol. 175 2006 316
3. T.A. Parthasarathy, R.A. Rapp, and M. Opeka Acta Mater. 55 2007 5999
4. N.L. Okamoto, Misato Kusakari, Katsushi Tanaka, Haruyuki Inui, and Shigeki Otani Acta Mater. 58 2010 76
5. H. Ihara, M. Hirabayashi, and H. Nakagawa Phys. Rev. B 16 1977 726
6. G.P. Shveikin, and A.L. Ivanovskii Russ. Chem. Rev. 63 1994 711
7. R. Heid, B. Renker, H. Schober, P. Adelmann, D. Ernst, and K.P. Bohnen Phys. Rev. B 67 2003 180510
8. L. Huerta, A. Duran, R. Falconi, M. Flores, and R. Escamilla Physica C 470 2010 456
9. G.E. Grechneva, A.V. Fedorchenkoa, A.V. Logoshaa, A.S. Panfilova, I.V. Svechkareva, V.B. Filippovb, A.B. Lyashchenkob, and A.V. Evdokimova J. Alloys Compd. 481 2009 75
10. I.R. Shein, and A.L. Ivanovskii J. Phys. Condens. Matter 20 2008 415218
11. X. Zhang, X. Luo, J. Han, J. Li, and W. Han Comput. Mater. Sci. 44 2008 411
12. E. Deligoz, K. Colakoglu, and Y.O. Ciftci Solid State Commun. 150 2010 405
13. E. Deligoz, K. Colakoglu, and Y.O. Ciftci Solid State Commun. 149 2009 1843
14. X. Zhang, X. Luo, J. Li, P. Hu, and J. Han Scripta Mater. 62 2010 625
15. H. Fu, M. Teng, X. Hong, Y. Lu, and T. Gao Physica B 405 2010 846
16. Y. Han, Y. Dai, D. Shu, J. Wang, and B. Sun J. Alloy. Compd. 438 2007 327
17. H. Özkan Intermetallics 19 2011 596
18. M.J. Cooper Rep. Prog. Phys. 48 1985 415 (also Williams B Compton Scattering, McGraw-Hill, London, 1977)
19. M.J. Cooper, P.E. Mijnarends, N. Shiotani, N. Sakai, and A. Bansil X-ray Compton Scattering 2004 Oxford Publishing Press Oxford
20. R. Dovesi, R. Orlando, C. Roetti, C. Pisani, and V.R. Saunders Phys. Stat. Sol. (b) 217 2000 63
21. C. Pisani, R. Dovesi, and C. Roetti Hartree-Fock ab initio treatment of crystalline solids Lecture Notes in Chemistry vol. 48 1988 Springer, Verlag Heidelberg
22. R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, Arco Ph. D' and M. Llunell CRYSTAL06 User's manual, University of Torino, Torino, 2006.
23. http://www.tcm.phy.cam.ac.uk/.
24. A.D. Becke J. Chem. Phys. 98 1993 5648
25. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
26. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 1396
27. G. Kresse, and J. Joubert Phys. Rev. B 59 1999 1758
28. G. Kresse, and J. Hafner Phys. Rev. B 48 1993 13115
29. P. Blochl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223
30. F.D. Murnaghan Proc. Natl. Acad. Sci. USA 30 1944 244
31. R. Hill Proc. Phys. Soc. London 65 1952 349
32. P. Blaha, K. Schwarz, P. Sorantin, and S.B. Trickey Comput. Phys. Commun. 59 1990 399
33. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties, Techn. University Wien, Austria, ISBN 3-9501031-1-2, 2001.
34. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
35. J.D. Pack, and H.J. Monkhorst Phys. Rev. B 16 1977 1748
36. F. Biggs, L.B. Mandelsohn, and J.B. Mann Atom. Data Nucl. Data Tables 16 1975 201
37. B.K. Sharma, A. Gupta, H. Singh, S. Perkkiö, A. Kshirsagar, and D.G. Kanhere Phys. Rev. B 37 1988 6821
38. D. N. Timms, Ph.D. Thesis, University of Warwick, England 1989.
39. J. Felsteiner, P. Pattison, and M.J. Cooper Phil. Mag. 30 1974 537
40. A.V. Fedorchenko, G.E. Grechnev, A.S. Panfilov, A.V. Logosha, I.V. Svechkarev, V.B. Filippov, A.B. Lyashchenko, and A.V. Evdokimova Low Temp. Phys. 35 2009 862
41. J.H. Xu, and A.J. Freeman Phys. Rev. B 41 1990 12553
42. P. Vajeeston, P. Ravindran, C. Ravi, and R. Asokamani Phys. Rev. B 63 2001 045115
43. O. Jepsen, O.K. Andersen, and A.R. Mackintosh Phys. Rev. B 12 1975 3084
44. M. Zhang, H. Wang, H. Wang, X. Zhang, T. Iitaka, and Y. Ma Inorg. Chem. 49 2010 6859
45. T. Tanaka, Y. Ishikawa, E. Bannai, and S. Kawai Solid State Commun. 26 1978 879
46. Y. Ishizawa, and T. Tanaka Inst. Phys. Conf. Ser. 75 1986 29
47. V.B. Pluzhnikov, I.V. Svechkarev, A.V. Dukhnenko, A.V. Levchenko, V.B. Filippov, and A. Chopnik Low Temp. Phys. 33 2007 350
48. T. Tanaka, and Y. Ishizawa J. Phys. C: Solid St. Phys. 13 1980 6671
49. H. Rosner, J.M. An, W.E. Pickett, and S.-L. Drechsler Phys. Rev. B 66 2002 024521
50. H. Li, L. Zhang, Q. Zeng, J. Wang, L. Cheng, H. Ren, and Kang Guan Comput. Mater. Sci. 49 2010 814
51. S.T. Mahmud, A.K.M.A. Islam, and F.N. Islam J. Phys.: Condens. Matter 16 2004 2335
52. V.V. Ivanovskaya, A.N. Enyashin, and A.L. Ivanovskii Inorg. Mater. 40 2004 134
53. H.Y. Wang, F.Y. Xue, H. Zhao, and D.J. Li Adv. Mat. Res. 150-151 2011 40
54. J.W. Lawson, C.W. Bauschlicher Jr., and M.S. Daw J. Am. Ceram. Soc. 94 2011 3494
55. V. Milman, and M.C. Warren J. Phys.: Condens. Matter 13 2001 5585
56. C.A. Perottoni, A.S. Pereira, and J. da Jornada J. Phys.:Condens. Matter 12 2000 7205
57. K.B. Panda, and K.S. Ravi Chandran Comput. Mater. Sci. 35 2006 134
58. M. Iuga, G. Steinle-Neumann, and J. Meinhardt Eur. Phys. J. B 58 2007 127
59. F. Peng, H.Z. Fu, and X.L. Cheng Physica B 400 2007 83
60. A. Waskowska, L. Gerward, J.S. Olsen, K.R. Babu, G. Vaitheeswaran, V. Kanchana, A. Svane, V.B. Filipov, G. Levchenko, and A. Lyaschenko Acta Materialia 59 2011 4886
61. P.S. Spoor, J.D. Maynard, and M.J. Pan Appl. Phys. Lett. 70 1997 1959
62. W.G. Fahrenholtz, G.E. Hilmas, I.G. Talmy, and J.A. Zaykoski J. Am. Ceram. Soc. 90 2007 1347
63. P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson J. Appl. Phys. 84 1998 4891
64. H.Y. Chung, M.B. Weinberger, J.M. Yang, S.H. Tolbert, and R.B. Kaner Appl. Phys. Lett. 92 2008 261904
65. S.F. Pugh Philos. Mag. 45 1954 823
66. D. Ghosh, G. Subhash, and G.R. Bourne Scripta Mater. 61 2009 1075