First principles study on the structures and properties of aluminum under high pressures

2021 ◽  
Author(s):  
Bo Liu ◽  
Xiaogang Mu ◽  
Zhaoxiang Li ◽  
Xiaoyu Bu
Keyword(s):  
First Principles ◽  
High Pressures ◽  
First Principles Study ◽  
Structures And Properties

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 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.

Structures and properties evolution with size of ScN nanocrystals: A first-principles study

2012 ◽  
Vol 551 ◽  
pp. 126-129 ◽  
Author(s):  
Maojie Xu ◽  
Yaozhong Zhang ◽  
Jing Zhang ◽  
Bingjian Qian ◽  
Jiyun Lu ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Structures And Properties

First principles study on electronic structures and properties of Sn-doped rutile TiO2

2010 ◽  
Vol 49 (2) ◽  
pp. 430-434 ◽  
Author(s):  
Xiaohui Yu ◽  
Changsheng Li ◽  
Hua Tang ◽  
Yun Ling ◽  
Ting-Ao Tang ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Rutile Tio2 ◽  
First Principles Study ◽  
Structures And Properties
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