Ab Initio High-Pressure Simulations

2015 ◽  
pp. 75-104
Author(s):  
Alfonso González ◽  
Plácida Rodríguez-Hernández
Keyword(s):  
High Pressure ◽  
Ab Initio

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

Ab Initio High Pressure and Temperature Investigation on Cubic PbMoO3 Perovskite

2017 ◽  
Vol 46 (12) ◽  
pp. 6870-6877 ◽  
Author(s):  
Sajad Ahmad Dar ◽  
Vipul Srivastava ◽  
Umesh Kumar Sakalle
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
High Pressure And Temperature

Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching

2021 ◽  
Vol 200 ◽  
pp. 110806
Author(s):  
Wanaruk Chaimayo ◽  
Prutthipong Tsuppayakorn-aek ◽  
Prayoonsak Pluengphon ◽  
Komsilp Kotmool ◽  
Teerachote Pakornchote ◽  
...  
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Random Structure ◽  
Topological Transition ◽  
Electronic Topological Transition

Magnetic anisotropy on demand exploiting high-pressure as remote control: an ab initio proof-of-concept

2021 ◽  
Author(s):  
Matteo Briganti ◽  
Federico Totti
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Remote Control ◽  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Single Molecule ◽  
Boiling Temperature ◽  
Proof Of Concept ◽  
Single Molecule Magnets ◽  
On Demand

Lanthanide based single molecule magnets have recently become very promising systems for creating single molecule device working at high temperature (nitrogen boiling temperature). However, the variation of direction of the...

Ab initio study of MgSiO3 low-clinoenstatite at high pressure

2001 ◽  
Vol 86 (5-6) ◽  
pp. 762-766 ◽  
Author(s):  
Wenhui Duan ◽  
Bijaya B. Karki ◽  
Renata M. Wentzcovitch ◽  
B.L. Gu
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Ab Initio Study
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