First-principles study of A7 to simple cubic phase transformation in As

2007 ◽  
Vol 400 (1-2) ◽  
pp. 22-25 ◽  
Author(s):  
Wenxia Feng ◽  
Shouxin Cui ◽  
Haiquan Hu ◽  
Hong Liu
Keyword(s):  
Phase Transformation ◽  
First Principles ◽  
Cubic Phase ◽  
First Principles Study ◽  
Simple Cubic

Pure and Oxidized Ag Substrate Influence on the Phase Transformation and Semiconducting Behaviors of Layered ZnO: A First-Principles Study

2015 ◽  
Vol 119 (9) ◽  
pp. 4891-4897 ◽  
Author(s):  
Changhong Wang ◽  
Wei-Hua Wang ◽  
Feng Lu ◽  
Yahui Cheng ◽  
Liru Ren ◽  
...  
Keyword(s):  
Phase Transformation ◽  
First Principles ◽  
First Principles Study ◽  
Ag Substrate ◽  
Substrate Influence

First-principles study of optical properties of SrZrO3 in cubic phase

2008 ◽  
Vol 148 (9-10) ◽  
pp. 472-475 ◽  
Author(s):  
Zhenbao Feng ◽  
Haiquan Hu ◽  
Shouxin Cui ◽  
Chenglin Bai
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Cubic Phase ◽  
First Principles Study

A first-principles study of pressure-induced phase transformation in a rare-earth formate framework

2016 ◽  
Vol 18 (28) ◽  
pp. 19032-19036 ◽  
Author(s):  
Soumya S. Bhat ◽  
Wei Li ◽  
Anthony K. Cheetham ◽  
Umesh V. Waghmare ◽  
Upadrasta Ramamurty
Keyword(s):  
Phase Transformation ◽  
Rare Earth ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Bond Rearrangement

The reversible pressure-induced phase transformation associated with bond rearrangement in a rare-earth formate framework was explored using first-principles calculations, which complement and help understand its experimental observations.

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