scholarly journals Ab initio anharmonic thermodynamic properties of cubic CaSiO3 perovskite

2021 ◽  
Vol 103 (10) ◽  
Author(s):  
Zhen Zhang ◽  
Renata M. Wentzcovitch
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Casio3 Perovskite

Ab-initio investigation of structural, electronic, magnetic and thermodynamic properties of ErX (X = N, P, As and Sb) compounds

2021 ◽  
Vol 27 ◽  
pp. e00540
Author(s):  
Muhammad Nasir Rasul ◽  
Memoona Mehmood ◽  
Altaf Hussain ◽  
Alina Manzoor ◽  
Muhammad Azhar Khan ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio

Ab-initio study of the structural, electronic, elastic and thermodynamic properties of Sc3XB (X=Sn, Al, Hf)

2021 ◽  
pp. 114305
Author(s):  
A. Benamer ◽  
Y. Medkour ◽  
S.Sâad Essaoud ◽  
S. Chaddadi ◽  
A. Roumili
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Study

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016 ◽  
Vol 52 (9) ◽  
pp. 1820-1823 ◽  
Author(s):  
Alessandro Erba ◽  
Jefferson Maul ◽  
Bartolomeo Civalleri
Keyword(s):  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Theoretical Framework

A multifaceted ab initio theoretical framework is presented for computing the thermal (structural, elastic, thermodynamic) properties of molecular crystals.

scholarly journals Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

Heliyon ◽  
2021 ◽  
pp. e07461
Author(s):  
G.F. Olinga Mbala ◽  
M.T. Ottou Abe ◽  
Z. Ntieche ◽  
G.W. Ejuh ◽  
J.M.B. Ndjaka
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Nonlinear Optical

Thermodynamic Properties of CaSiO3 Perovskite at High Pressure and High Temperature

2009 ◽  
Vol 64 (5-6) ◽  
pp. 399-404 ◽  
Author(s):  
Zi-Jiang Liu ◽  
Xiao-Ming Tan ◽  
Yuan Guo ◽  
Xiao-Ping Zheng ◽  
Wen-Zhao Wu
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
High Pressures ◽  
Local Density ◽  
Harmonic Approximation ◽  
Debye Model ◽  
Functional Theory ◽  
Casio3 Perovskite ◽  
First Time

The thermodynamic properties of tetragonal CaSiO3 perovskite are predicted at high pressures and temperatures using the Debye model for the first time. This model combines the ab initio calculations within local density approximation using pseudopotentials and a plane wave basis in the framework of density functional theory, and it takes into account the phononic effects within the quasi-harmonic approximation. It is found that the calculated equation of state is in excellent agreement with the observed values at ambient condition. Based on the first-principles study and the Debye model, the thermal properties including the Debye temperature, the heat capacity, the thermal expansion and the entropy are obtained in the whole pressure range from 0 to 150 GPa and temperature range from 0 to 2000 K.

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