Phase stability and physical properties of BAs and BP compounds: An ab-initio study

2020 ◽  
Vol 22 ◽  
pp. e00434 ◽  
Author(s):  
Y. Megdoud ◽  
R. Mahdjoubi ◽  
M. Amrani ◽  
H. Bendjeddou ◽  
S. Ghemid ◽  
...  
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Phase Stability ◽  
Ab Initio Study

Ab initio study on physical properties of wurtzite, zincblende, and rocksalt structures of zinc oxide using revised functionals

2015 ◽  
Vol 31 ◽  
pp. 700-708 ◽  
Author(s):  
Fang-Guang Kuang ◽  
Xiao-Yu Kuang ◽  
Shu-Ying Kang ◽  
Ming-Min Zhong ◽  
Xiao-Wei Sun
Keyword(s):  
Zinc Oxide ◽  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study

Physical properties of half-Heusler YMnZ (Z = Si, Ge, Sn) compounds via ab-initio study

2018 ◽  
Vol 278 ◽  
pp. 10-19 ◽  
Author(s):  
M. Atif Sattar ◽  
Muhammad Rashid ◽  
Fayyaz Hussain ◽  
Muhammad Imran ◽  
M. Raza Hashmi ◽  
...  
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study

Prediction of thermodynamically stable Li–B compounds at ambient pressure

2017 ◽  
Vol 19 (12) ◽  
pp. 8471-8477 ◽  
Author(s):  
Dian-Hui Wang ◽  
Huai-Ying Zhou ◽  
Chao-Hao Hu ◽  
Yan Zhong ◽  
Artem R. Oganov ◽  
...  
Keyword(s):  
Binary System ◽  
Physical Properties ◽  
Ab Initio ◽  
Crystal Structures ◽  
Phase Stability ◽  
First Principles ◽  
Ambient Pressure

To clarify controversial structures and phase stability in the Li–B system, we predicted energetically favorable compositions and crystal structures of the Li–B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li–B compounds using first-principles methods.

scholarly journals The physical properties of ThCr2Si2- type nickel-based superconductors BaNi2T2 (T = P, As): An ab-initio study

2019 ◽  
Vol 59 ◽  
pp. 58-69 ◽  
Author(s):  
Md. Atikur Rahman ◽  
M. Zahidur Rahaman ◽  
Md. Lokman Ali ◽  
Md. Shahjahan Ali
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Type Nickel

Phase stability, mechanical, electronic and thermodynamic properties of the Ga3Sc compound: An ab-initio study

2020 ◽  
Vol 122 ◽  
pp. 108304
Author(s):  
F. Semari ◽  
R. Boulechfar ◽  
F. Dahmane ◽  
A. Abdiche ◽  
R. Ahmed ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Phase Stability ◽  
Ab Initio Study
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