First-Principles Study of the Atomic Structures and Catalytic Properties of Monolayer TaS2 with Intrinsic Defects

2021 ◽  
Author(s):  
Nan Gao ◽  
Xiaoqing Liang ◽  
Jijun Zhao ◽  
Yue Chen
Keyword(s):  
First Principles ◽  
Catalytic Properties ◽  
Intrinsic Defects ◽  
Atomic Structures ◽  
First Principles Study

scholarly journals Preferred diffusional pathways of intrinsic defects and silicon dopants in an ordered phase of In0.5Ga0.5As: A first-principles study

2017 ◽  
Vol 140 ◽  
pp. 39-45 ◽  
Author(s):  
Mardochee Reveil ◽  
Jingyang Wang ◽  
Michael O. Thompson ◽  
Paulette Clancy
Keyword(s):  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study

Exploring the structure evolution and core/ligand structure patterns of a series of large sized thiolate-protected gold clusters Au145-3N(SR)60-2N (N = 1–8): a first principles study

Nanoscale ◽  
2018 ◽  
Vol 10 (8) ◽  
pp. 3918-3929 ◽  
Author(s):  
Pu Wang ◽  
Lin Xiong ◽  
Xiangxiang Sun ◽  
Zhongyun Ma ◽  
Yong Pei
Keyword(s):  
First Principles ◽  
Gold Clusters ◽  
Structure Evolution ◽  
Atomic Structures ◽  
Ligand Structure ◽  
First Principles Study ◽  
Structure Patterns

The atomic structures of many atomically precise nanosized ligand protected gold clusters have been resolved recently.

First-principles study of electronic and diffusion properties of intrinsic defects in 4H-SiC

2020 ◽  
Vol 127 (8) ◽  
pp. 085702 ◽  
Author(s):  
Xiaolan Yan ◽  
Pei Li ◽  
Lei Kang ◽  
Su-Huai Wei ◽  
Bing Huang
Keyword(s):  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Properties

A first-principles study on magnetic properties of the intrinsic defects in wurtzite ZnO

2019 ◽  
Vol 150 (9) ◽  
pp. 094704 ◽  
Author(s):  
Q. L. Lin ◽  
G. P. Li ◽  
N. N. Xu ◽  
H. Liu ◽  
D. J. E ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study

scholarly journals First-Principles Study of Intrinsic Defects on Bulk SrTiO3

2015 ◽  
Vol 27 (11) ◽  
pp. 4232-4234
Author(s):  
Xiaoqiu Wang ◽  
Baoling Wang ◽  
Qinfang Zhang
Keyword(s):  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study

First-Principles Study of Nanofacet Formation on 4H-SiC(0001) Surface

2014 ◽  
Vol 778-780 ◽  
pp. 201-205
Author(s):  
Keisuke Sawada ◽  
Jun Ichi Iwata ◽  
Atsushi Oshiyama
Keyword(s):  
Surface Energy ◽  
Total Energy ◽  
First Principles ◽  
Atomic Layer ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
First Principles Study ◽  
Energy Variation ◽  
The Difference ◽  
Facet Formation

We perform the first-principles calculations on the 4H-SiC(0001) surface and clarify the mechanism of the facet formation. We first identify atomic structures of single-, double- and quadribilayer steps and find that the single-bilayer (SB) step has the lowest total energy among these three step structures. Then, we reveal that the nanofacet consisting of SB steps is more energetically stable than the equally spaced SB step and the surface-energy variation caused by the difference of stacking sequences of the bi-atomic layer near the surface is an important factor of the facet formation.

scholarly journals First-principles study on intrinsic defects of SnSe

RSC Advances ◽  
2017 ◽  
Vol 7 (44) ◽  
pp. 27612-27618 ◽  
Author(s):  
Yucheng Huang ◽  
Chan Wang ◽  
Xi Chen ◽  
Danmei Zhou ◽  
Jinyan Du ◽  
...  
Keyword(s):  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
P Type ◽  
Type Conduction ◽  
Effective Source

Sn vacancies can work as an effective source for p-type conduction under both Sn- and Se-rich conditions while n-type conduction is unlikely to be realized due to the absence of the effective intrinsic source.

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (001) surface

2007 ◽  
Vol 601 (23) ◽  
pp. 5412-5418 ◽  
Author(s):  
Meng-Qiu Cai ◽  
Chun-Hong Tang ◽  
Xin Tan ◽  
Hui-Qiu Deng ◽  
Wang-Yu Hu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Atomic Structures ◽  
First Principles Study
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