First-principles Study of Electronic Properties of FeCrxSe Alloys

ABSTRACTWe performed first-principles study of electronic properties of FeCrxSe (x=0.0, 0.01, 0.02, 0.04) alloys using the Green’s function-based Korringa-Kohn-Rostoker Atomic Sphere Approximation method within the coherent potential approximation (KKR-ASA-CPA). The KKR-ASA-CPA method is implemented with density function theory (DFT). We find that the excess of Cr into FeSe significantly affects the electronic structure with respect to the parent FeSe. The results have been analyzed in terms of changes in the density of states (DOS), partial DOS, band structures, Fermi surface, bare Sommerfeld constant and the superconducting transition temperature of FeCr0.01Se, FeCr0.02Se and FeCr0.04Se alloys respectively. Our calculations show that calculated Tc for these alloys are close to experimental values, given the nature of approximations used in our calculations.

Download Full-text

First Principles Calculation on Adsorption of S on Impurity Fe (100)

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.472-475.1538 ◽

2012 ◽

Vol 472-475 ◽

pp. 1538-1543

Author(s):

Qiang Luo ◽

Zhi Zhang ◽

Qiang Zhang ◽

Tai He Shi ◽

Zeng Ling Ran

Keyword(s):

Electronic Properties ◽

Density Function ◽

Molecular Orbital ◽

Adsorption Energy ◽

First Principles ◽

Function Theory ◽

Density Function Theory ◽

First Principles Calculation ◽

Generalized Gradient ◽

Generalized Gradient Approximation

Using the first principles method, which is based on the density function theory (DFT), the structures and electronic properties of S atoms are adsorbed on the Fe (100) surface for X(X is Cr, Ni, Mo, C, Mn ,Si,P and S) impurities in Fe, and their molecular orbital and absorption energies were calculated with the generalized gradient approximation. The results show that S adsorbed on H site for Cr, Ni, Mn, C and Mo impurities in Fe is stable but for Si, S and P is B site. The adsorption energy for Ni in impurity Fe is almost nearby for the purity Fe and the effect for Ni in S absorption on Fe (100) surface is very small. In order to prevent S absorption on Fe surface，we can reduce the percentage of Ni.

Download Full-text

Structural and Electronic Properties of Armchair GaN Nanoribbons with AlN Edges: First-Principles Study

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.771.101 ◽

2013 ◽

Vol 771 ◽

pp. 101-104

Author(s):

Xiu Juan Du ◽

Zheng Chen ◽

Jing Zhang ◽

Zhao Rong Ning

Keyword(s):

Electronic Properties ◽

First Principles ◽

Function Theory ◽

Density Function Theory ◽

Band Gaps ◽

Ribbon Width ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Structural And Electronic Properties ◽

Projector Augmented Wave

Under the generalized gradient approximation (GGA), the structural and electronic properties of armchair GaN nanoribbons with AlN edges have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. The results reflect that the band gaps of the armchair GaN nanoribbons (AGaNNRs) are vibrated with the increasing ribbon width. For Al, Ga, H and N atom, the successively increasing electronegativity of 3.04, 2.1, 1.81 and 1.61 causes the successive increase of the charge density. These results are very useful for the applications of the AGaNNRs.

Download Full-text

Effects of Elements on Mechanical and Electronic Properties of Ag from First-Principles Calculations

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.775.506 ◽

2018 ◽

Vol 775 ◽

pp. 506-513

Author(s):

Hai Guang Ruan ◽

Fu Xiang Huang ◽

Ming Jun Zhong ◽

Bao An Wu ◽

Hui Yi Tang ◽

...

Keyword(s):

Shear Modulus ◽

Bulk Modulus ◽

Electronic Properties ◽

First Principles ◽

Function Theory ◽

Covalent Bond ◽

Density Function Theory ◽

First Principles Calculations ◽

Covalent Bonds ◽

G Ratio

The first-principles calculations were performed to research effects of elements X (Au, Be, Pd, Y, Ca, Cu, In and Zn) on mechanical and electronic properties of Ag with the density function theory (DFT). A supercell consisting of 107 atoms of Ag and one solute atom X was used. It was found that the bulk modulus of Ag dilute solutions were affected by the bulk modulus of pure alloying elements as well as their volume. The shear modulus G trend to decrease with increase of volume of Ag caused by alloying addition, but Ag-X covalent bond had positive correlation with shear modulus G. All of Ag107X alloys were ductility since theirs B/G ratio, Poisson's ratios ν were larger than 1.75 and 0.33, respectively. Comparing to other calculated Ag107X alloys, Ag107Be and Ag107Cu had the larger Vickers hardness, the value of which were 3.96GPa, 3.86GPa, respectively. There were not only metallic bonds (Ag-Ag) but also covalent bonds (Ag-X) in Ag107X alloys. The strong covalent bonds between Y, Zn, Ca and Ag were mainly caused by orbital hybridization between Y-5p orbital, Zn-3d orbital, Ca-3d orbitals and Ag-4d, 5s and 5p orbitals.

Download Full-text

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

Japanese Journal of Applied Physics ◽

10.7567/1347-4065/ab06b2 ◽

2019 ◽

Vol 58 (SC) ◽

pp. SCCB35 ◽

Cited By ~ 1

Author(s):

Tomoe Yayama ◽

Anh Khoa Augustin Lu ◽

Tetsuya Morishita ◽

Takeshi Nakanishi

Keyword(s):

Temperature Effect ◽

Electronic Properties ◽

First Principles ◽

Two Dimensional ◽

First Principles Study

Download Full-text

Mechanical and electronic properties of 2D black phosphorene nanoribbons: A first-principles study

IOP Conference Series Earth and Environmental Science ◽

10.1088/1755-1315/702/1/012022 ◽

2021 ◽

Vol 702 (1) ◽

pp. 012022

Author(s):

Yufei Miao ◽

Luwu He

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Study ◽

Black Phosphorene

Download Full-text

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05642a ◽

2021 ◽

Author(s):

Wei-Feng Xie ◽

Hao-Ran Zhu ◽

Shi-Hao Wei

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Inverse Design ◽

Functional Theory ◽

First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Download Full-text