Electronic structure, elasticity and hardness of diborides of zirconium and hafnium: First principles calculations

The explanations for the bonding nature for ZrB 2 and HfB 2 from electronic structure calculations based on different approaches are inconsistent and even contradictory with each other. First principles pseudopotential calculations have been performed to investigate the bonding nature, elastic prope...

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Veröffentlicht in:	Computational materials science 2008-12, Vol.44 (2), p.411-421
Hauptverfasser:	Zhang, Xinghong, Luo, Xiaoguang, Han, Jiecai, Li, Jinping, Han, Wenbo
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Diborides Elastic constants Elasticity, elastic constants Electron density of states and band structure of crystalline solids Electron states Electronic structure Exact sciences and technology First principles calculations Hardness Mechanical and acoustical properties of condensed matter Mechanical properties of solids Methods of electronic structure calculations Other inorganic compounds Physics
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