Repairing single and double atomic vacancies in a C3N monolayer with CO or NO molecules: a first-principles study

2018 ◽  
Vol 20 (19) ◽  
pp. 13517-13527 ◽  
Author(s):  
Dongwei Ma ◽  
Jing Zhang ◽  
Yanan Tang ◽  
Zhaoming Fu ◽  
Zongxian Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Magnetic Property ◽  
First Principles ◽  
Chemical Activity ◽  
First Principles Calculation ◽  
First Principles Study ◽  
C And N

Using the first-principles calculation, it is found that the electronic structure, magnetic property and chemical activity of the C3N monolayer can be significantly changed by the C and N single vacancies. Thus, we explored the repairing of the C and N single vacancies in the C3N monolayer by the CO or NO molecules.

scholarly journals Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Xiaoping Ouyang
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Calculation Method ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

scholarly journals Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

AIP Advances ◽  
2015 ◽  
Vol 5 (11) ◽  
pp. 117147 ◽  
Author(s):  
Do Duc Cuong ◽  
S. H. Rhim ◽  
Joo-Hyong Lee ◽  
Soon Cheol Hong
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Strain Effect ◽  
First Principles Study

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

First principles study on electronic structure and elastic properties of LaCd and LaHg

2014 ◽  
Author(s):  
Hansa Devi ◽  
Gitanjali Pagare ◽  
S. S. Chouhan ◽  
Sankar P. Sanyal
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of electronic structure, chemical bonding and elastic properties for new superconductor CaFeAs2

2017 ◽  
Vol 31 (02) ◽  
pp. 1650263
Author(s):  
J. G. Yan ◽  
Z. J. Chen ◽  
G. B. Xu ◽  
Z. Kuang ◽  
T. H. Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculation ◽  
Hard Material ◽  
Dirac Cone ◽  
First Time ◽  
New Superconductor

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

scholarly journals First-principles study of electronic structure of deformed carbon nanotubes

2007 ◽  
Vol 8 (3) ◽  
pp. 200-203 ◽  
Author(s):  
Kazuchika Iwami ◽  
Hidekazu Goto ◽  
Kikuji Hirose ◽  
Tomoya Ono
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Study

First-principles study of the thermodynamic properties and electronic structure of compounds from Hf–Ni phase system

2010 ◽  
Vol 49 (1) ◽  
pp. 55-59 ◽  
Author(s):  
Jana Radaković ◽  
Katarina Ćirić ◽  
Jelena Belošević-Čavor ◽  
Vasil Koteski
Keyword(s):  
Electronic Structure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Phase System ◽  
First Principles Study

First-principles study of the electronic structure of NaTaO3

2001 ◽  
Vol 120 (4) ◽  
pp. 137-140 ◽  
Author(s):  
Y.X. Wang ◽  
W.L. Zhong ◽  
C.L. Wang ◽  
P.L. Zhang
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Study
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