First-principles calculations of high-pressure phase transition of TiO2 during decompression: From baddeleyite-type TiO2 to α-PbO2-type TiO2

2016 ◽  
Vol 120 (14) ◽  
pp. 142108
Author(s):  
Hidenobu Murata ◽  
Takashi Taniguchi ◽  
Isao Tanaka
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
High Pressure Phase Transition ◽  
Pressure Phase

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.

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