High Pressure-Temperature study on thermodynamics, half-metallicity, transport, elastic and structural properties of Co-based Heusler alloys: A first-principles study

2020 ◽  
Vol 284 ◽  
pp. 121178 ◽  
Author(s):  
Shakeel Ahmad Sofi ◽  
Dinesh C. Gupta
Keyword(s):  
High Pressure ◽  
Structural Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
Half Metallicity ◽  
Temperature Study ◽  
First Principles Study

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

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.

Thermoelectric and mechanical properties of XHfSn (X=Ni, Pd and Pt) semiconducting Half-heusler alloys: A first-principles study

2021 ◽  
Vol 26 ◽  
pp. e00539
Author(s):  
Jonah Nagura ◽  
Timothy M. Ashani ◽  
Paul O. Adebambo ◽  
F. Ayedun ◽  
Gboyega A. Adebayo
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
First Principles Study
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