The electronic structure and spin–orbit-induced spin splitting in antimonene with vacancy defects

RSC Advances ◽  
2016 ◽  
Vol 6 (70) ◽  
pp. 66140-66146 ◽  
Author(s):  
Lifang Yang ◽  
Yan Song ◽  
Wenbo Mi ◽  
Xiaocha Wang
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Spin Splitting ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Vacancy Defects

We study the geometric, electronic properties, and spin splitting in monovacancy (MV) and divacancy (DV) antimonene with five different models using first-principles calculations.

scholarly journals Structural phase transitions in VSe2: energetics, electronic structure and magnetism

2019 ◽  
Vol 21 (40) ◽  
pp. 22647-22653 ◽  
Author(s):  
Georgy V. Pushkarev ◽  
Vladimir G. Mazurenko ◽  
Vladimir V. Mazurenko ◽  
Danil W. Boukhvalov
Keyword(s):  
Electronic Structure ◽  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Structural Phase Transitions

First principles calculations of the magnetic and electronic properties of VSe2 describing the transition between two structural phases (H,T) were performed.

Electronic structure engineering in chemically modified ultrathin ZnO nanofilms via a built-in heterointerface

RSC Advances ◽  
2014 ◽  
Vol 4 (36) ◽  
pp. 18718-18723 ◽  
Author(s):  
Hongyan Guo ◽  
Ning Lu ◽  
Jun Dai ◽  
Xiao Cheng Zeng ◽  
Xiaojun Wu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Ultrathin Films ◽  
First Principles ◽  
First Principles Calculations ◽  
Chemically Modified ◽  
Structure Engineering

The electronic properties of chemically modified ZnO ultrathin films with a built-in heterointerface are investigated on the basis of first-principles calculations.

First principles study of defects in solid electrolyte lithium thiophosphate Li7P3S11

2011 ◽  
Vol 1331 ◽  
Author(s):  
Ka Xiong ◽  
Weichao Wang ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Wide Band ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Wide Band Gap ◽  
Formation Energies

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li7P3S11 by first principles calculations. We find that Li7P3S11 is a good insulator with a wide band gap of 3.5 eV. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li7P3S11. The calculated formation energies of Li vacancies are much larger than those of Li interstitials, indicating that the ion conductivity may arise from the migration of interstitial Li.

scholarly journals Strong enhancement of spin–orbit splitting induced by σ–π coupling in Pb-decorated silicene

RSC Advances ◽  
2017 ◽  
Vol 7 (19) ◽  
pp. 11761-11767 ◽  
Author(s):  
Tongwei Li ◽  
Xiangying Su ◽  
Haisheng Li ◽  
Weiwei Ju
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Orbit Splitting ◽  
Strong Enhancement ◽  
Spin Orbit Splitting

Electronic properties and spin–orbit (SO) splitting of silicene adsorbed with Cu, Ag, Au and Pb atoms at different coverages are investigated by means of first-principles calculations.

Mechanical and Electronic Properties of P42/mnm Silicon Carbides

2016 ◽  
Vol 71 (5) ◽  
pp. 387-396 ◽  
Author(s):  
Quan Zhang ◽  
Qun Wei ◽  
Haiyan Yan ◽  
Qingyang Fan ◽  
Xuanmin Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Silicon Carbides ◽  
Structure Calculations

AbstractTwo new phases of Si8C4 and Si4C8 with the P42/mnm symmetry are proposed. Using first principles calculations based on density functional theory, the structural, elastic, and electronic properties of Si8C4 and Si4C8 are studied systematically. Both Si8C4 and Si4C8 are proved to be mechanically and dynamically stable. The elastic anisotropies of Si8C4 and Si4C8 are studied in detail. Electronic structure calculations show that Si8C4 and Si4C8 are indirect semiconductors with the band gap of 0.74 and 0.15 eV, respectively.

Structural, Mechanical and Electronic Properties of o-BC6N

2019 ◽  
Vol 74 (11) ◽  
pp. 1037-1042
Author(s):  
Ruijiao Jiang ◽  
Jianguo Zhang ◽  
Qun Wei ◽  
Minhua Xue
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Shear Modulus ◽  
Electronic Properties ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Structure Study ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Large Anisotropy

AbstractThe mechanical and electronic properties of o-BC6N are studied by using first-principles calculations. The anisotropy studies of Young’s modulus, shear modulus and Poisson’s ratio show that o-BC6N exhibits a large anisotropy. Electronic structure study shows that o-BC6N presents metallicity under the conditions of zero and high pressure.

The influence of vacancy defects on elastic and electronic properties of TaSi (5/3) desilicides from a first-principles calculations

2020 ◽  
Vol 46 (8) ◽  
pp. 10992-10999 ◽  
Author(s):  
Jiaying Chen ◽  
Xudong Zhang ◽  
Caihong Ying ◽  
He Ma ◽  
Jun Li ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Vacancy Defects

First-principles calculations on atomic and electronic properties of Si(111)/6H-SiC(0001) heterojunction

2015 ◽  
Vol 29 (29) ◽  
pp. 1550182 ◽  
Author(s):  
Xiao-Min He ◽  
Zhi-Ming Chen ◽  
Lei Huang ◽  
Lian-Bi Li
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Electronic Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Work Of Adhesion ◽  
First Principles Calculations ◽  
Orientation Relationships ◽  
Transmission Electron ◽  
Structure And Bonding

Combining advanced transmission electron microscopy with high-precision first-principles calculations, the properties of Si(111)/[Formula: see text]/6H-SiC(0001) (Si-terminated and C-terminated) heterojunction interface, such as work of adhesion, geometry property, electronic structure and bonding nature, are studied. The experiments have demonstrated that interfacial orientation relationships of Si(111)/[Formula: see text]/6H-SiC(0001) heterojunction are [Formula: see text]-[Formula: see text] and Si(111)/6H-SiC(0001). Compared with C-terminated interface, Si-terminated interface has higher adhesion and less relaxation extent.

Atomic and electronic structure of superionic solid electrolyte Li10GeP2S12

2012 ◽  
Vol 1440 ◽  
Author(s):  
Ka Xiong ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Energy Barrier ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Interstitial Diffusion ◽  
Atomic And Electronic Structure

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li10GeP2S12 by first principles calculations. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li10GeP2S12. The energy barrier for Li interstitial diffusion in Li10GeP2S12 is estimated to be 1.4 eV, which is much larger than that of the Li vacancy in Li10GeP2S12. This fact suggests that the ion conductivity arises from the migration of Li vacancy.

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