scholarly journals First-principles calculation of structure, electronic and elastic properties of MAlH4(M=Na, K)

2010 ◽  
Vol 59 (8) ◽  
pp. 5667
Author(s):  
Hou Yu-Qing ◽  
Zhang Xiao-Dong ◽  
Jiang Zhen-Yi
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculation

First-principles study of electronic structure, chemical bonding and elastic properties for new superconductor CaFeAs2

2017 ◽  
Vol 31 (02) ◽  
pp. 1650263
Author(s):  
J. G. Yan ◽  
Z. J. Chen ◽  
G. B. Xu ◽  
Z. Kuang ◽  
T. H. Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculation ◽  
Hard Material ◽  
Dirac Cone ◽  
First Time ◽  
New Superconductor

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

scholarly journals The Electronic and Elastic Properties of Si Atom Doping in TiN: A First-Principles Calculation

Coatings ◽  
2017 ◽  
Vol 8 (1) ◽  
pp. 4
Author(s):  
Yuan Ren ◽  
Xiangbao Gao ◽  
Chao Zhang ◽  
Xuejie Liu ◽  
Shiyang Sun
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Effect of H on elastic properties of Mg2Si by the first principles calculation

2019 ◽  
Vol 68 (17) ◽  
pp. 177102
Author(s):  
Zheng-Hong Fu ◽  
Ting Li ◽  
Mei-Le Shan ◽  
Kang Guo ◽  
Guo-Qing Gou
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculation
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