First-principles studies on structural and electronic properties of TaCr2 Laves phase
β Scribed by Xiao-wu Nie; Yong Du; Hong-hui Xu
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 208 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0921-4526
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π SIMILAR VOLUMES
An investigation into the equation of state (EOS), electronic and elastic properties of Zr 2 SC has been conducted by first-principles pseudopotential calculations. The calculated EOS is well consistent with the recent experimental reports. The absence of band gap at the Fermi level and the finite v
Electronic structures of Mg 1-x Cr x O (x = 0, 0.25, 0.5, 0.75) were investigated based on first-principles calculations using generalized gradient approximation (GGA) and GGA + U. Different magnetic and electronic properties are predicted from the calculated spin-dependent density of states near th