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

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).

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.

Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25006-25013 ◽  
Author(s):  
Chandra N. Patra
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Systematic Study ◽  
Density Functional ◽  
Charge Asymmetry ◽  
Mixed Electrolytes ◽  
Functional Theory ◽  
Arbitrary Size

A systematic study on the structure of mixed electrolytes with arbitrary size and charge asymmetry around a charged nanoparticle is carried out using density functional theory and Monte Carlo simulation.

Sign in / Sign up

Export Citation Format

Share Document