First-principles calculation of the atomic and electronic structure of the surface alloyCu(001)c(2×2)−Pd

2005 ◽  
Vol 71 (7) ◽  
Author(s):  
Ling Li ◽  
Kun Xun ◽  
Yu-mei Zhou ◽  
Ding-sheng Wang ◽  
Si-cheng Wu
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculation ◽  
Atomic And Electronic Structure

FIRST-PRINCIPLES CALCULATION OF THE ELECTRONIC STRUCTURE AND MAGNETISM AT THE GRAPHENE/Ni(111) INTERFACE

2011 ◽  
Vol 25 (21) ◽  
pp. 2791-2800
Author(s):  
L. CHEN ◽  
Y. OUYANG ◽  
H. Z. PAN ◽  
Y. Y. SUN ◽  
Y. L. WANG
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Graphene Layer ◽  
Magnetic Moments ◽  
Electronic States ◽  
First Principles Calculation ◽  
Spintronic Devices ◽  
Ni Substrate ◽  
Spin Polarized ◽  
Atomic And Electronic Structure

A spin-polarized first-principles calculation of the atomic and electronic structure of the graphene/ Ni (111) interface is studied. The electronic structure of the graphene layer is strongly modified by interaction with the substrate and a behavior where magnetic moments are localized at the edges of nanoscale holes of isolated graphene does not happen in the defect-graphene/ Ni (111) system. The magnetic moment of the surface nickel atoms is lowered in the presence of the graphene layer and nanoscale holes of graphene, which control the strength of the hybridization between electronic states of graphene and Ni substrate. Our findings show that an electron spin in the graphene/ Ni (111) interface can be manipulated in a controlled way and have important implications for graphene-based spintronic devices.

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]).

Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation

2014 ◽  
Vol 887-888 ◽  
pp. 378-383 ◽  
Author(s):  
Yu Chen ◽  
Zheng Jun Yao ◽  
Ping Ze Zhang ◽  
Dong Bo Wei ◽  
Xi Xi Luo ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Valence Bond ◽  
Ternary Alloys ◽  
First Principles Calculation ◽  
Structure Stability ◽  
Alloying Element

The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 ( X=V, Cr, Ni ) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X ( X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.

First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

2011 ◽  
Vol 213 ◽  
pp. 483-486
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Xiao Tian Guo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
First Principle ◽  
Substitutional Doping ◽  
Pseudo Potential ◽  
Mn Concentrations

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

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.

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