Determination of the structure of the high-pressure phase of AuAl2with the help of first-principles calculations

2008 ◽  
Vol 20 (32) ◽  
pp. 325215 ◽  
Author(s):  
Ashok K Verma ◽  
P Modak ◽  
Surinder M Sharma
Keyword(s):  
High Pressure ◽  
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

High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations

2015 ◽  
Vol 32 (1) ◽  
pp. 016101 ◽  
Author(s):  
Yan-Chun Li ◽  
Gong Li ◽  
Chuan-Long Lin ◽  
Xiao-Dong Li ◽  
Jing Liu
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase
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