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.

scholarly journals Atomic structure, electronic properties and generalized stacking fault energy of diamond/c-BN multilayer

RSC Advances ◽  
2017 ◽  
Vol 7 (47) ◽  
pp. 29599-29605 ◽  
Author(s):  
Zijun Lin ◽  
Xianghe Peng ◽  
Cheng Huang ◽  
Tao Fu ◽  
Zhongchang Wang
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Stacking Fault ◽  
Stacking Fault Energy ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
Generalized Stacking Fault ◽  
Stacking Fault Energies ◽  
Generalized Stacking Fault Energy

The atomic structures, electronic properties and generalized stacking fault energies of the diamond/c-BN multilayer are investigated systematically with first-principles calculations.

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.

scholarly journals The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

2021 ◽  
Author(s):  
Sebastian Eisele ◽  
Fabian M. Draber ◽  
Steffen Grieshammer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
Defect Interactions ◽  
The Impact ◽  
Ionic Defect

First principles calculations and Monte Carlo simulations reveal the impact of defect interactions on the hydration of barium-zirconate.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations
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