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.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

Monitoring the electronic, thermal and optical properties of two-dimensional MoO2 under strain via vibrational spectroscopies: a first-principles investigation

2019 ◽  
Vol 21 (36) ◽  
pp. 19904-19914 ◽  
Author(s):  
Fatih Ersan ◽  
Sevil Sarikurt
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Vibrational Spectroscopies

This study presents the electronic, mechanical, thermal, vibrational and optical properties of the MoO2 monolayer under the effect of biaxial and uniaxial compressive/tensile strain, using first-principles calculations based on density functional theory.

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

Red phosphorus in its two-dimensional limit: novel clathrates with varying band gaps and superior chemical stabilities

Nanoscale ◽  
2018 ◽  
Vol 10 (29) ◽  
pp. 13969-13975 ◽  
Author(s):  
Zhili Zhu ◽  
Ping Cui ◽  
Xiaolin Cai ◽  
Mengjiao Xia ◽  
Yu Jia ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Chemical Properties ◽  
Band Gaps ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Red Phosphorus ◽  
Functional Theory ◽  
And Chemical Properties

First-principles calculations within density functional theory reveal the preferred structures of red phosphorus in the two-dimensional (2D) limit to be porous with intriguing structural, electronic, and chemical properties.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface

2015 ◽  
Vol 17 (45) ◽  
pp. 30598-30605 ◽  
Author(s):  
Ming-Kai Hsiao ◽  
Chia-Hao Su ◽  
Ching-Yang Liu ◽  
Hui-Lung Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Computational Investigation ◽  
Functional Theory ◽  
Nh3 Adsorption ◽  
Tungsten Metal

We employed monolayer tungsten metal to modify the Fe(111) surface, denoted as W@Fe(111), and calculated the adsorption and dehydrogenation behaviors of NH3 on W@Fe(111) surface via first-principles calculations based on density functional theory (DFT).

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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