scholarly journals Arrangement of La and vacancies in La2/3TiO3 predicted by first-principles density functional calculation with cluster expansion and Monte Carlo simulation

2009 ◽  
Vol 117 (1368) ◽  
pp. 911-916 ◽  
Author(s):  
Masanobu NAKAYAMA ◽  
Atsushi SHIRASAWA ◽  
Toshiya SAITO
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Cluster Expansion ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Calculation

scholarly journals Arrangement in La1/3NbO3 Obtained by First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation

2020 ◽  
Vol 124 (18) ◽  
pp. 9746-9754
Author(s):  
Zijian Yang ◽  
Robyn E. Ward ◽  
Naoto Tanibata ◽  
Hayami Takeda ◽  
Masanobu Nakayama ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Cluster Expansion ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory

scholarly journals State of Charge Dependent Ordered and Disordered Phases in a Li[Ni1/3Co1/3Mn1/3]O2 Cathode Material

2021 ◽  
Author(s):  
Chi Ho Lee ◽  
Byeongsun Jun ◽  
Seung Cheol Lee ◽  
Sang Uck Lee
Keyword(s):  
Phase Transition ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Cathode Material ◽  
Structural Phase Transition ◽  
Cluster Expansion ◽  
Density Functional ◽  
Structural Phase ◽  
The State ◽  
State Of Charge

We systematically investigated the structural phase transition of Li[Ni1/3Co1/3Mn1/3]O2 (NCM) cathode material depending on the state of charge (SOC) using cluster expansion Monte Carlo simulation (CE-MCS) combined with density functional...

Intrinsic magnetism and biaxial strain tuning in two-dimensional metal halides V3X8 (X = F, Cl, Br, I) from first principles and Monte Carlo simulation

2019 ◽  
Vol 21 (22) ◽  
pp. 11731-11739 ◽  
Author(s):  
Haibo Xiao ◽  
Xiaonan Wang ◽  
Ruilong Wang ◽  
Lingfang Xu ◽  
Shiheng Liang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Crystalline Metal

A novel family of two-dimensional (2D) crystalline metal superhalogens V3X8 (X = F, Cl, Br, I) with intrinsic magnetism was predicted using first-principles calculations in the framework of density functional theory (DFT).

First-principles study of cation disordering inMgAl2O4spinel with cluster expansion and Monte Carlo simulation

2006 ◽  
Vol 73 (9) ◽  
Author(s):  
Atsuto Seko ◽  
Koretaka Yuge ◽  
Fumiyasu Oba ◽  
Akihide Kuwabara ◽  
Isao Tanaka ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Cluster Expansion ◽  
First Principles ◽  
First Principles Study ◽  
Cation Disordering

Anisotropic gap of superconductingCaC6: A first-principles density functional calculation

2007 ◽  
Vol 75 (2) ◽  
Author(s):  
A. Sanna ◽  
G. Profeta ◽  
A. Floris ◽  
A. Marini ◽  
E. K. U. Gross ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Calculation

Energetics and Structural Investigation of Double-Walled Carbon and Silicon Nanotubes

2000 ◽  
Vol 633 ◽  
Author(s):  
Solange B. Fagan ◽  
Daniela S. Sartor ◽  
R. Mota ◽  
R. J. Baierle ◽  
Antônio J. R. da Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Structural Investigation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Empirical Potential ◽  
Silicon Nanotubes ◽  
Cohesive Energies

AbstractUsing two different approaches: Monte Carlo simulations with Tersoff empirical potential and first principles calculations, the energetics and the structural properties of double-walled carbon and silicon nanotubes are investigated. Through Tersoff potential, the changes on cohesive energies for the Si and C systems are determined for several outer tubules for a fixed inner tube. Adopting first principles calculations, based on density functional theory, the trends, in terms of the cohesive energies, are compared with the corresponding obtained results using Tersoff empirical potential. The structures, specially of the most stable double-walled nanotubes, are discussed.

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