scholarly journals Evaluation of the Thermodynamic Properties of H2 Binding in Solid State Dihydrogen Complexes [M(η2-H2)(CO)dppe2][BArF24] (M = Mn, Tc, Re): An Experimental and First Principles Study

2012 ◽  
Vol 116 (42) ◽  
pp. 22245-22252 ◽  
Author(s):  
David G. Abrecht ◽  
Brent Fultz
Keyword(s):  
Solid State ◽  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Dihydrogen Complexes

A first-principles study of the vibrational and thermodynamic properties of GaBixAs1-x alloys

2021 ◽  
Author(s):  
Yan Hong Shen ◽  
You Yu ◽  
Xiang Gang Kong ◽  
Jiang Deng ◽  
Xiao Feng Tian ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devices

2017 ◽  
Vol 136 (2) ◽  
Author(s):  
Jesús Muñiz ◽  
Christian Celaya ◽  
Ana Mejía-Ozuna ◽  
Ana Karina Cuentas-Gallegos ◽  
L. M. Mejía-Mendoza ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
First Principles ◽  
First Principles Study ◽  
Solid State Devices ◽  
Carbon Substrates ◽  
Structure Properties

Structural, electronic and thermodynamic properties of SrxCa1-xS: A first-principles study

2016 ◽  
Vol 13 (7-9) ◽  
pp. 629-634
Author(s):  
S. Labidi ◽  
M. Boudjendlia ◽  
M. Labidi ◽  
J. Zeroual ◽  
R. Bensalem ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study

Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study

2015 ◽  
Vol 3 (15) ◽  
pp. 8002-8014 ◽  
Author(s):  
ShunLi Shang ◽  
Yi Wang ◽  
Pinwen Guan ◽  
William Y. Wang ◽  
Huazhi Fang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Comprehensive Properties ◽  
Insight Into

Current advances in first-principles methodology, comprehensive properties, quantitative bonding and non-polar nature were revealed for α-sulfur and validated by sulfides.

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