A comparison of density functional and integral equation theories vs Monte Carlo simulations for hard sphere associating fluids near a hard wall

1998 ◽  
Vol 108 (12) ◽  
pp. 4837-4848 ◽  
Author(s):  
Chad J. Segura ◽  
Eduard V. Vakarin ◽  
Walter G. Chapman ◽  
M. F. Holovko
Keyword(s):  
Integral Equation ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hard Sphere ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids

Magnetic Phase Diagram of Transition Metal Doped ZnO from Density Functional Theory Calculations and Monte Carlo Simulations

2010 ◽  
Vol 1260 ◽  
Author(s):  
Sanjeev K. Nayak ◽  
Heike C. Herper ◽  
Peter Entel
Keyword(s):  
Monte Carlo ◽  
Curie Temperature ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Phase Diagram ◽  
Density Functional Theory Calculations ◽  
Antiferromagnetic Coupling ◽  
Doped Zno ◽  
Co Concentrations

AbstractTransition metals doped ZnO are possible candidates for multiferroics. Here, we have investigated the evolution of ferromagnetism due to Co dopants. The magnetic properties have been studied for Co concentrations from 0 to 100% by using ab-initio methods, i.e., KKR Green's function techniques. In order to estimate the Curie temperature we have performed Monte Carlo simulations with ab-initio calculated exchange parameters.From our calculations the onset of ferromagnetism occurs between 5 to 20% of Co depending on the numerical details of KKR method used. For Co concentrations larger than 50% the system is dominated by antiferromagnetic coupling and no Curie temperature can be obtained.

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.

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