High pressure structural changes in aluminium triiodide: A first principles study

2016 ◽  
Vol 144 (12) ◽  
pp. 124507 ◽  
Author(s):  
Arnab Majumdar ◽  
Dennis D. Klug ◽  
Yansun Yao
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Structural Changes ◽  
First Principles Study

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

High pressure polyhydrides of molybdenum: A first-principles study

2016 ◽  
Vol 239 ◽  
pp. 14-19 ◽  
Author(s):  
Xiaolei Feng ◽  
Jurong Zhang ◽  
Hanyu Liu ◽  
Toshiaki Iitaka ◽  
Ketao Yin ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
First Principles Study
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