Intrinsic point defects in buckled and puckered arsenene: a first-principles study

2017 ◽  
Vol 19 (15) ◽  
pp. 9862-9871 ◽  
Author(s):  
K. Iordanidou ◽  
J. Kioseoglou ◽  
V. V. Afanas’ev ◽  
A. Stesmans ◽  
M. Houssa
Keyword(s):  
Electronic Properties ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Point Defects ◽  
First Principles Study ◽  
The Impact

Using first-principles calculations, we study the impact of various point defects on the structural, energetic, and electronic properties of arsenene.

Atomic structures and electronic properties of Ta-doped 2H-NbSe2

RSC Advances ◽  
2014 ◽  
Vol 4 (101) ◽  
pp. 57541-57546 ◽  
Author(s):  
Hongping Li ◽  
Shuai Liu ◽  
Lin Chen ◽  
Jun Wu ◽  
Peng Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
The Impact ◽  
Ta Doping

First-principles calculations are conducted to investigate the impact of Ta doping on the atomistic structures and electronic properties of the technologically relevant 2H-NbSe2.

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.

First-principles study of ground-state properties of U2Mo

2014 ◽  
Vol 16 (48) ◽  
pp. 26974-26982 ◽  
Author(s):  
Xin Wang ◽  
Xiyue Cheng ◽  
Yuting Zhang ◽  
Ronghan Li ◽  
Weiwei Xing ◽  
...  
Keyword(s):  
Intermetallic Compound ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Ground State Properties

By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo.

scholarly journals Substrate-induced structures of bismuth adsorption on graphene: a first principles study

2016 ◽  
Vol 18 (28) ◽  
pp. 18978-18984 ◽  
Author(s):  
Shih-Yang Lin ◽  
Shen-Lin Chang ◽  
Hsin-Hsien Chen ◽  
Shu-Hsuan Su ◽  
Jung-Chun Huang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Monolayer Graphene ◽  
First Principles Calculations ◽  
Adsorbed Monolayer ◽  
First Principles Study ◽  
Geometric And Electronic Properties

The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations.

scholarly journals A first principles study of the interaction between two-dimensional black phosphorus and Al2O3dielectric

RSC Advances ◽  
2017 ◽  
Vol 7 (23) ◽  
pp. 13777-13783 ◽  
Author(s):  
Jie Sun ◽  
Na Lin ◽  
Cheng Tang ◽  
Hao Ren ◽  
Xian Zhao
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Black Phosphorus ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study

First principles calculations have been performed to study the structural, energetic, and electronic properties of BP on Al-terminated and hydroxylated Al2O3(0001) surfaces.

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