First-principles calculations of ground-state and high-pressure phase of magnesium telluride

2006 ◽  
Vol 37 (4) ◽  
pp. 603-606 ◽  
Author(s):  
M. Rabah ◽  
D. Rached ◽  
N. Benkhettou ◽  
R. Khenata ◽  
H. Baltache ◽  
...  
Keyword(s):  
High Pressure ◽  
Ground State ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase

scholarly journals High-pressure phase transitions in rubidium and caesium hydroxides

2016 ◽  
Vol 18 (24) ◽  
pp. 16527-16534 ◽  
Author(s):  
Andreas Hermann
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Phase Evolution ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase

First-principles calculations on the phase evolution of RbOH and CsOH under compression suggest new high-pressure phases in both compounds.

scholarly journals Pressure-driven electronic phase transition in the high-pressure phase of nitrogen-rich 1H-tetrazoles

RSC Advances ◽  
2021 ◽  
Vol 11 (35) ◽  
pp. 21507-21513
Author(s):  
Ying Liu ◽  
Huifang Du ◽  
Leiming Fang ◽  
Fei Sun ◽  
Haipeng Su ◽  
...  
Keyword(s):  
Phase Transition ◽  
Hydrogen Bond ◽  
High Pressure ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Electronic Phase ◽  
Pressure Phase ◽  
Pressure Driven

Combined high pressure in situ spectra with first-principles calculations, a possible hydrogen-bond assisted phase transition was proposed in tetrazole.

High-pressure phase transitions in NaBH4 from first-principles calculations

2011 ◽  
Vol 248 (5) ◽  
pp. 1139-1142 ◽  
Author(s):  
Chunye Zhu ◽  
Yanhui Liu ◽  
Fubo Tian ◽  
Tian Cui
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase
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