scholarly journals First-principles study of crystal structures and superconductivity of ternary YSH6 and LaSH6 at high pressures

2019 ◽  
Vol 100 (18) ◽  
Author(s):  
Xiaowei Liang ◽  
Shutao Zhao ◽  
Cancan Shao ◽  
Aitor Bergara ◽  
Hanyu Liu ◽  
...  
Keyword(s):  
Crystal Structures ◽  
First Principles ◽  
High Pressures ◽  
First Principles Study

scholarly journals Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study

2020 ◽  
Vol 7 (6) ◽  
pp. 065505
Author(s):  
Kazume Nishidate ◽  
Achy Adiko ◽  
Michiaki Matsukawa ◽  
Haruka Taniguchi ◽  
Arisa Sato ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Crystal Structures ◽  
First Principles ◽  
Double Perovskites ◽  
First Principles Study

scholarly journals Crystal structures and pressure-induced phase transformations of LiAlH4: A first-principles study

AIP Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 025030
Author(s):  
Ukrit Keyen ◽  
Piyarat Nimmanpipug ◽  
Vannajan Sanghiran Lee
Keyword(s):  
Phase Transformations ◽  
Crystal Structures ◽  
First Principles ◽  
First Principles Study

scholarly journals First-principles study of SnO under high pressure

2016 ◽  
Vol 30 (31) ◽  
pp. 1650228 ◽  
Author(s):  
M. A. Ali ◽  
A. K. M. A. Islam ◽  
N. Jahan ◽  
S. Karimunnesa
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
First Principles ◽  
High Pressures ◽  
Mechanical Stability ◽  
Generalized Gradient ◽  
First Principles Study ◽  
Anisotropic Factor ◽  
High Anisotropy ◽  
Very High

This paper reports the first-principles study of SnO under high pressure within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical properties of SnO. The elastic properties such as the elastic constants [Formula: see text], bulk modulus, shear modulus, Young’s modulus, anisotropic factor, Pugh’s ratio and Poisson’s ratio are calculated and analyzed. Mechanical stability of SnO at all pressures is confirmed using the Born’s stability conditions in terms of [Formula: see text]. It is also found that SnO exhibits very high anisotropy. The energy band structure and density of states are also calculated and analyzed. The results show the semiconducting and metallic properties at zero and high pressures, respectively. Furthermore, the optical properties are also calculated. All the results are compared with those of SnO where available but most of the results at high pressure are not compared due to the unavailability of results.

First-principles study of the crystal structures and physical properties of H18-BN and Rh6-BN

2016 ◽  
Vol 380 (46) ◽  
pp. 3891-3896 ◽  
Author(s):  
Xiao-Yan Ren ◽  
Chun-Xiang Zhao ◽  
Chun-Yao Niu ◽  
Jia-Qi Wang ◽  
Yu Jia ◽  
...  
Keyword(s):  
Physical Properties ◽  
Crystal Structures ◽  
First Principles ◽  
First Principles Study
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