ChemInform Abstract: A Comparative Study of GaAsO4Polymorphs: Ab initio Calculations on High-Pressure Forms.

ChemInform ◽  
2008 ◽  
Vol 39 (33) ◽  
Author(s):  
Elena Arroyo y de Dompablo ◽  
Emilio Moran
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio

A Comparative Study of GaAsO4 Polymorphs: ab initio Calculations on High-pressure Forms

2008 ◽  
Vol 63 (6) ◽  
pp. 668-672 ◽  
Author(s):  
Elena Arroyo y de Dompablo ◽  
Emilio Morán
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Relative Stability ◽  
First Principles Calculations ◽  
Pressure Behavior ◽  
Hexagonal Form ◽  
Pressure Phase

First-principles calculations were performed to compare the relative stability and high-pressure behavior of four different GaAsO4 polymorphs: the ordinary-pressure phase (berlinite, α-quartzlike) and three high-pressure phases: the β -VCrO4-like, the rutile-like and a new hexagonal form, recently discovered and related to rutile.

High-pressure study of a nanostructured SnSe1−xSx (x = 0.5) solid solution by in-situ X-ray diffraction and ab-initio calculations

2019 ◽  
Vol 792 ◽  
pp. 536-542
Author(s):  
Larissa da Silva Marques ◽  
Joelma Maria de Oliveira Ferreira ◽  
Querem Hapuque Félix Rebelo ◽  
Angsula Ghosh ◽  
Daniela Menegon Trichês ◽  
...  
Keyword(s):  
Solid Solution ◽  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Pressure Study

High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion

2010 ◽  
Vol 38 (3) ◽  
pp. 223-239 ◽  
Author(s):  
Mauro Prencipe ◽  
Isacco Scanavino ◽  
Fabrizio Nestola ◽  
Marco Merlini ◽  
Bartolomeo Civalleri ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermal Expansion ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Elastic Properties

High pressure stability of lithium metatitanate and metazirconate: Insight from experiments & ab-initio calculations

2018 ◽  
Vol 499 ◽  
pp. 334-343 ◽  
Author(s):  
Abhishek Chitnis ◽  
B. Chakraborty ◽  
B.M. Tripathi ◽  
A.K. Tyagi ◽  
Nandini Garg
Keyword(s):  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Pressure Stability

scholarly journals Boltzmann equations and ab initio calculations: comparative study of cubic and wurtzite CdSe

SpringerPlus ◽  
2015 ◽  
Vol 4 (1) ◽  
Author(s):  
A. Abbassi ◽  
Z. Zarhri ◽  
Ch. Azahaf ◽  
H. Ez-Zahraouy ◽  
A. Benyoussef
Keyword(s):  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Boltzmann Equations
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