First-principles study of structural, elastic and high-pressure properties of cerium chalcogenides
β Scribed by A. Bouhemadou; R. Khenata; M. Sahnoun; H. Baltache; M. Kharoubi
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 221 KB
- Volume
- 363
- Category
- Article
- ISSN
- 0921-4526
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π SIMILAR VOLUMES
We present a first-principles study of the phase transition and lattice dynamics of Ce within the framework of the density functional theory using the GGA +U method. Our calculated results denote that under pressure the transition path is a-Ce (fcc)-a 00 -Ce (monoclinic, with two atoms per unit cell
We have performed first-principles study on the bonding nature, elastic property and hardness of vanadium diboride (VB 2 ). The nature of chemical bonding can be recognized as a combination of covalent, ionic and metallic bonds from their electronic structures. Density of state, valence charge densi