Electronic structure calculations of phase stability: cohesive and elastic properties

作者: O. Eriksson

DOI: 10.1016/B0-08-043152-6/01872-6

关键词: Electronic structureCondensed matter physicsPhase stabilityChemistry

摘要:

参考文章(44)
Bengt Holm, Rajeev Ahuja, Börje Johansson, Ab initio calculations of the mechanical properties of Ti3SiC2 Applied Physics Letters. ,vol. 79, pp. 1450- 1452 ,(2001) , 10.1063/1.1392981
P. Strange, A. Svane, W. M. Temmerman, Z. Szotek, H. Winter, Understanding the valency of rare earths from first-principles theory Nature. ,vol. 399, pp. 756- 758 ,(1999) , 10.1038/21595
L. S. Dubrovinsky, N. A. Dubrovinskaia, V. Swamy, J. Muscat, N. M. Harrison, R. Ahuja, B. Holm, B. Johansson, Materials Science - The hardest known oxide Nature. ,vol. 410, pp. 653- 654 ,(2001) , 10.1038/35070650
Chun Li, A. J. Freeman, H. J. F. Jansen, C. L. Fu, Magnetic anisotropy in low-dimensional ferromagnetic systems: Fe monolayers on Ag(001), Au(001), and Pd(001) substrates. Physical Review B. ,vol. 42, pp. 5433- 5442 ,(1990) , 10.1103/PHYSREVB.42.5433
Per Söderlind, John A. Moriarty, John M. Wills, First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties. Physical Review B. ,vol. 53, pp. 14063- 14072 ,(1996) , 10.1103/PHYSREVB.53.14063
J. M. Wills, Olle Eriksson, Per Söderlind, A. M. Boring, Trends of the elastic constants of cubic transition metals. Physical Review Letters. ,vol. 68, pp. 2802- 2805 ,(1992) , 10.1103/PHYSREVLETT.68.2802
A. Fernández Guillermet, J. Häglund, G. Grimvall, Cohesive properties and electronic structure of 5d-transition-metal carbides and nitrides in the NaCl structure Physical Review B. ,vol. 48, pp. 11673- 11684 ,(1993) , 10.1103/PHYSREVB.48.11673
R. Ahuja, O. Eriksson, J. M. Wills, B. Johansson, Structural, elastic, and high-pressure properties of cubic TiC, TiN, and TiO Physical Review B. ,vol. 53, pp. 3072- 3079 ,(1996) , 10.1103/PHYSREVB.53.3072
Olle Eriksson, J.D Becker, A.V Balatsky, J.M Wills, Novel electronic configuration in ∂−Pu Journal of Alloys and Compounds. ,vol. 287, pp. 1- 5 ,(1999) , 10.1016/S0925-8388(99)00063-8
Börje Johansson, Energy position of4flevels in rare-earth metals Physical Review B. ,vol. 20, pp. 1315- 1327 ,(1979) , 10.1103/PHYSREVB.20.1315