Critical Magnetic Behavior of the Rare Earth-Based Alloy GdN: Monte Carlo Simulations and Density Functional Theory Method

2020 ◽  
Vol 29 (11) ◽  
pp. 7361-7368 ◽  
Author(s):  
S. Idrissi ◽  
S. Ziti ◽  
H. Labrim ◽  
L. Bahmad
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Rare Earth ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Magnetic Behavior ◽  
Theory Method ◽  
Functional Theory ◽  
The Rare Earth

Demixing and ordering in Ni(Ti,Zr)(Sb,Sn) half-Heusler materials

2017 ◽  
Vol 19 (45) ◽  
pp. 30695-30702 ◽  
Author(s):  
Joaquin Miranda Mena ◽  
Thomas Gruhn
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Phase Separation ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Field Model ◽  
Mean Field ◽  
Study Phase ◽  
Mean Field Model ◽  
Functional Theory

We employed density functional theory, Monte Carlo simulations and a mean field model to study phase separation in thermoelectric Ni(Ti,Zr)(Sb,Sn) half-Heusler materials, simultaneously alloyed in the (Ti,Zr)- and (Sb,Sn) sublattices.

Study of Thermodynamic Properties of Superhard w-BC2N

2013 ◽  
Vol 750-752 ◽  
pp. 1141-1145
Author(s):  
Ai Ling Ding ◽  
Feng Li ◽  
Chun Mei Li ◽  
Jing Ao ◽  
Zhi Qian Chen
Keyword(s):  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Method ◽  
Debye Model ◽  
Theory Method ◽  
Density Approximation ◽  
Functional Theory

We investigate the thermodynamic properties of superhard w-BC2N by using ab initio plane-wave pseudopotential density functional theory method within local density approximation (LDA). Through the quasi-harmonic Debye model, we investigate the thermodynamic properties of w-BC2N. The variation of the thermal expansion, the heat capacity and the Gruneisen parameter γ with pressure P and temperature T, and many other thermodynamic parameters of w-BC2N are obtained systematically.

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