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

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

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 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

Physical Properties of III-Antiminodes — a First Principles Study

2009 ◽  
Vol 52 (3) ◽  
pp. 527-533 ◽  
Author(s):  
Rashid Ahmed ◽  
Fazal-E-Aleem ◽  
S. Javad Hashemifar ◽  
Haris Rashid ◽  
H Akbarzadeh
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
First Principles Study
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