Investigation on the Stability, Elastic Properties, and Electronic Structure of Mg 2 Si Doped with Different Concentrations of Cu: A First‐Principles Calculation

2021 ◽  
pp. 2000597
Author(s):  
Tianyu Ma ◽  
Tongyu Liu ◽  
Yuyan Ren ◽  
Yingmin Li
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Si Doped ◽  
The Stability

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 calculations of electronic structure and optical and elastic properties of the novel ABX3-type LaWN3 perovskite structure

RSC Advances ◽  
2020 ◽  
Vol 10 (29) ◽  
pp. 17317-17326
Author(s):  
Xing Liu ◽  
Jia Fu ◽  
Guangming Chen
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
Perovskite Structure ◽  
First Principles Calculation ◽  
The Novel ◽  
First Principles Calculations ◽  
Material Genome Initiative

Using first-principles calculation, the stable R3c LaWN3 as a new ABX3-type advanced perovskite structure is designed in the plan of the material genome initiative (MGI), which helps to widen the nowadays nitride perovskite material's application.

Electronic Structure of Si-Doped BN Nanotubes Using X-ray Photoelectron Spectroscopy and First-Principles Calculation

2009 ◽  
Vol 21 (1) ◽  
pp. 136-143 ◽  
Author(s):  
Yong Jae Cho ◽  
Chang Hyun Kim ◽  
Han Sung Kim ◽  
Jeunghee Park ◽  
Hyun Chul Choi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Photoelectron Spectroscopy ◽  
First Principles Calculation ◽  
X Ray ◽  
Si Doped ◽  
Bn Nanotubes

First-principle Thoery of Phase Stability, Phase Equilibria and Phase Transition of Ordered Compounds

2006 ◽  
Vol 980 ◽  
Author(s):  
Tetsuo Mohri
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Future Prospect ◽  
Cluster Variation Method ◽  
First Principles Calculation ◽  
Variation Method ◽  
Cluster Variation ◽  
The Stability ◽  
Noble Metal Alloys ◽  
Alloy Systems

AbstractFirst-principles theory of alloys is based on electronic structure calculation at the ground state and statistical mechanics calculation at finite temperatures. The former clarifies the stability of an ordered compound against competing phases and the latter is employed mainly to derive a phase diagram. The author performed a series of first-principles investigations on binary alloy systems including noble metal alloys, semiconductor alloys and Fe-based alloy systems by combining FLAPW electronic structure total energy calculations with Cluster Variation Method. Recently, the theoretical framework is extended even to calculate microstructural evolution process. By exemplifying Fe-based alloy systems, the progress of the first-principles calculation is reviewed and future prospect is discussed.

scholarly journals Titanium Aluminide Coating: Structural and Elastic Properties by DFT Approach

2021 ◽  
Author(s):  
Ouahiba Ouadah
Keyword(s):  
Electronic Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Titanium Aluminide ◽  
Aluminide Coating ◽  
Formation Enthalpy ◽  
First Principles Calculation ◽  
Covalent Bonds ◽  
The Stability ◽  
Binary Compounds

The stability, elastic and electronic properties of titanium aluminide compounds have been systematically studied by the first-principles calculation. The calculated lattice parameters are consistent with the results found in the literature. The three Ti-Al binary compounds are thermodynamically stable intermetallics depending on their negative formation enthalpy. It has been found that the Ti-Al binary compounds are composed of both metallic and covalent bonds. Elastic properties revealed that these alloys are more resistant to deformation along the a- and c-axis. Besides, the (001)[100] deformation would be easier than (010)[100] deformation for these alloys. The results found in this chapter give a reliable reference for the design of novel Ti-Al binary alloys.

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