Rich novel zero-dimensional (0D), 1D, and 2D topological elements predicted in the P63/m type ternary boride HfIr3B4

Based on first-principles calculations, we propose for the first time that three different (0D, 1D, and 2D) TEs are simultaneously present in a synthetic compound, HfIr3B4, with a P63/m type structure.

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The origins of charge separation in anisotropic facet photocatalysts investigated through first-principles calculations

RSC Advances ◽

10.1039/d1ra01711j ◽

2021 ◽

Vol 11 (30) ◽

pp. 18500-18508

Author(s):

Shun-Chiao Chan ◽

Yu-Lin Cheng ◽

Bor Kae Chang ◽

Che-Wun Hong

Keyword(s):

First Principles ◽

Charge Separation ◽

First Principles Calculations ◽

Design And Development ◽

First Time

The anisotropic (110)/(100) facet junction built-in potential in SrTiO3 is estimated at 2.9 V using DFT for the first time, which can help in further design and development of efficient photocatalysts using such anisotropic-facet engineering.

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Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/27/10/107101 ◽

2018 ◽

Vol 27 (10) ◽

pp. 107101 ◽

Cited By ~ 3

Author(s):

Tong Zhang ◽

Hai-Qing Yin ◽

Cong Zhang ◽

Xuan-Hui Qu ◽

Qing-Jun Zheng

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Mn Doping ◽

Ternary Boride

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Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00427h ◽

2020 ◽

Vol 22 (17) ◽

pp. 9677-9684 ◽

Cited By ~ 6

Author(s):

Mehdi Ghambarian ◽

Zahra Azizi ◽

Mohammad Ghashghaee

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Defect Engineering ◽

Functional Theory ◽

Remarkable Improvement ◽

Black Phosphorene ◽

First Time ◽

Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

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Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

Canadian Journal of Physics ◽

10.1139/cjp-2016-0726 ◽

2017 ◽

Vol 95 (8) ◽

pp. 691-698

Author(s):

Y. Mogulkoc ◽

Y.O. Ciftci ◽

G. Surucu

Keyword(s):

Phase Transition ◽

Density Of States ◽

Structural Phase Transition ◽

First Principles ◽

Density Functional ◽

Structural Phase ◽

Type Structure ◽

Vibrational Properties ◽

First Principles Calculations ◽

Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

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Stability of MnB2 with AlB2-type structure revealed by first-principles calculations and experiments

Applied Physics Letters ◽

10.1063/1.4792273 ◽

2013 ◽

Vol 102 (6) ◽

pp. 061906 ◽

Cited By ~ 6

Author(s):

Huiyang Gou ◽

Gerd Steinle-Neumann ◽

Elena Bykova ◽

Yoichi Nakajima ◽

Nobuyoshi Miyajima ◽

...

Keyword(s):

First Principles ◽

Type Structure ◽

First Principles Calculations

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Effect of Cr doping on the mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

Modern Physics Letters B ◽

10.1142/s0217984918502408 ◽

2018 ◽

Vol 32 (21) ◽

pp. 1850240 ◽

Cited By ~ 2

Author(s):

Tong Zhang ◽

Haiqing Yin ◽

Cong Zhang ◽

Xuanhui Qu ◽

Qingjun Zheng

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

Structural Stability ◽

First Principles ◽

Formation Enthalpy ◽

First Principles Calculations ◽

Metal Interactions ◽

Metal Metal ◽

Ternary Boride ◽

Cr Doping

The lattice parameters, structural stability, mechanical properties, hardness and electronic structure of WCoB with Cr alloying were investigated by using first-principles calculations. The Cr atom was selected to replace 0, 1, 2, 3, 4 Co atoms in WCoB crystal and 0, 1, 2 Co atoms in W2CoB2 crystal. The calculated cohesive energy and formation enthalpy showed that all structures can retain good structural stability with different Cr doping content. The calculated mechanical properties showed Cr doping will decrease the shear modulus, Young’s modulus, bulk modulus and hardness, but increase the ductility. The larger number of valence electrons of Cr led to the increasing of bond covalence and population. According to the electronic structures analysis, the nonmetal–metal hybridization and metal–metal interactions contributed to relatively high toughness.

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A novel two-dimensional MgB6 crystal: metal-layer stabilized boron kagome lattice

Physical Chemistry Chemical Physics ◽

10.1039/c4cp03728f ◽

2015 ◽

Vol 17 (2) ◽

pp. 1093-1098 ◽

Cited By ~ 19

Author(s):

Sheng-Yi Xie ◽

Xian-Bin Li ◽

Wei Quan Tian ◽

Nian-Ke Chen ◽

Yeliang Wang ◽

...

Keyword(s):

First Principles ◽

Metal Layer ◽

Two Dimensional ◽

First Principles Calculations ◽

Kagome Lattice ◽

Kagomé Lattice ◽

First Time

Based on first-principles calculations, we designed for the first time a boron-kagome-based two-dimensional MgB6 crystal, in which two boron kagome layers sandwich a triangular magnesium layer.

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A New Heusler Alloy of V2NiGa: A First-Principles Study

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.710.174 ◽

2013 ◽

Vol 710 ◽

pp. 174-177

Author(s):

Lei Feng ◽

Fei Wang ◽

Ju Gao ◽

Jin Zhi Yin ◽

Xiu Yan Luo

Keyword(s):

Magnetic Properties ◽

Magnetic Moment ◽

First Principles ◽

Heusler Alloy ◽

Magnetic Moments ◽

Unit Cell ◽

Total Magnetic Moment ◽

Type Structure ◽

First Principles Calculations ◽

Band Structures

A new Heusler alloyV2NiGawith Hg2CuTi-type structure was investigated by first-principles calculations. The band structures and magnetic properties have been studied. The alloy has a total magnetic moment of 1.05μBper unit cell on first-principles calculations which is in agreement with theSlaterPauling(SP) rule. The magnetic moments ofV(1) atom andV(2) atom are 1.28μBand-0.44μBrespectively, so the alloy is a ferrimagnetism.

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First-Principles Investigations of Structural Stability of LuN

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.690-693.559 ◽

2013 ◽

Vol 690-693 ◽

pp. 559-563 ◽

Cited By ~ 1

Author(s):

Xiao Cui Yang ◽

En Jie Zhang ◽

Hong Yuan Ma ◽

Jun Ping Xiao

Keyword(s):

Phase Transition ◽

High Pressure ◽

Structural Stability ◽

First Principles ◽

Phonon Dispersion ◽

Type Structure ◽

First Principles Calculations ◽

Phonon Dispersion Curves ◽

Elevated Pressures ◽

Cscl Type

An investigation on structural stability of LuN under high pressure has been conducted using first-principles calculations. At elevated pressures LuN is predicted to undergo a phase transition from NaCl-type structure (B1) into CsCl-type structure (B2). The predicted transition pressure is 220 GPa. The phonon dispersion curves of B1 and B2 at 0 and 220 GPa are presented.

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Elastic Properties and Electronic Structure of WS2 under Pressure from First-principles Calculations

Zeitschrift für Naturforschung A ◽

10.1515/zna-2016-0398 ◽

2017 ◽

Vol 72 (4) ◽

pp. 295-301 ◽

Cited By ~ 1

Author(s):

Li Li ◽

Zhao-Yi Zeng ◽

Ting Liang ◽

Mei Tang ◽

Yan Cheng

Keyword(s):

Density Of States ◽

First Principles ◽

External Pressure ◽

Band Gaps ◽

Partial Density ◽

Total Density ◽

Transition Metal Dichalcogenide ◽

First Principles Calculations ◽

First Time ◽

Total Density Of States

AbstractThe influence of pressure on the elastic and mechanical properties of the hexagonal transition-metal dichalcogenide WS2 is investigated using the first-principles calculations. With the increase in pressure, the lattice parameters and the volume of WS2 decrease, which is exactly in agreement with the available experimental data and other calculated results. The elastic constants Cij, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio σ of WS2 also increase with pressure. At last, for the first time, the band gaps of energy, the partial density of states, and the total density of states under three different pressures are obtained and analysed. It is found that the band gap of WS2 decreases from 0.843 to 0 eV when the external pressure varies from 0 to 20 GPa, which implies that WS2 may transform from semiconductors to semimetal phase at a pressure about 20 GPa.

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