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.

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]).

Structural and elastic properties of Cu6Sn5 and Cu3Snfrom first-principles calculations

2009 ◽  
Vol 24 (7) ◽  
pp. 2361-2372 ◽  
Author(s):  
Jiunn Chen ◽  
Yi-Shao Lai ◽  
Ping-Feng Yang ◽  
Chung-Yuan Ren ◽  
Di-Jing Huang
Keyword(s):  
Electronic Structure ◽  
Elastic Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Lattice Structure ◽  
Elastic Stiffness ◽  
First Principles Calculations ◽  
Atomic Lattice ◽  
Microstructure Effect

We investigated the elastic properties of two tin-copper crystalline phases, the η′-Cu6Sn5 and ε-Cu3Sn, which are often encountered in microelectronic packaging applications. The full elastic stiffness of both phases is determined based on strain-energy relations using first-principles calculations. The computed results show the elastic anisotropy of both phases that cannot be resolved from experiments. Our results, suggesting both phases have the greatest stiffness along the c direction, particularly showed the unique in-plane elastic anisotropy associated with the lattice modulation of the Cu3Sn superstructure. The polycrystalline moduli obtained using the Voigt-Reuss scheme are 125.98 GPa for Cu6Sn5 and 134.16 GPa for Cu3Sn. Our data analysis indicates that the smaller elastic moduli of Cu6Sn5 are attributed to the direct Sn–Sn bond in Cu6Sn5. We reassert the elastic modulus and hardness of both phases using the nanoindentation experiment for our calculation benchmark. Interestingly, the computed polycrystalline elastic modulus of Cu6Sn5 seems to be overestimated, whereas that of Cu3Sn falls nicely in the range of reported data. Based on the observations, the elastic modulus of Cu6Sn5 obtained from nanoindentation tests admit the microstructure effect that is absent for Cu3Sn is concluded. Our analysis of electronic structure shows that the intrinsic hardness and elastic modulus of both phases are dominated by electronic structure and atomic lattice structure, respectively.

Elastic properties and electronic structure of Mo2FeB2 alloyed with Cr, Ni and Mn by first-principles calculations

2017 ◽  
Vol 31 (12) ◽  
pp. 1750138 ◽  
Author(s):  
Yuan Hua Lin ◽  
Chuang Chuang Tong ◽  
Yong Pan ◽  
Wan Ying Liu ◽  
Ambrish Singh
Keyword(s):  
Electronic Structure ◽  
Elastic Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Deformation Resistance ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Volume Deformation ◽  
Covalent Bonds ◽  
G Ratio

In this work, we have applied the first-principles calculations to investigate the structural stability, elastic properties and electronic structure of Mo2FeB2 with alloying elements Cr, Ni and Mn. The calculated cohesive energy shows that Cr, Ni and Mn prefer to occupy the Fe atom of Mo2FeB2. However, only when Mn is doped at the Mo atom of Mo2FeB2, it is converted from dynamic unstable state to stable state. The calculated elastic modulus shows that Mo2FeB2 will have better mechanical properties when alloying elements are at Fe site instead of Mo site. Moreover, Cr addition can improve the volume deformation resistance of Mo2FeB2, Mn addition can improve the shear deformation resistance for Mo2FeB2. The calculated B/G ratio shows that Ni addition can improve the brittleness of borides. Furthermore, the hardness of Mo2FeB2 can be enhanced by adding Cr and Mn element. The calculated electronic structure indicates that the increasing of elastic modulus is attributed to the formation of Cr–B and Mn–B covalent bonds.

Highly Tunable Electronic Structure and Linear Dichroism in 90° Twisted α-Phosphorus Carbide Bilayer: A First-Principles Calculation

2021 ◽  
Author(s):  
Weiwei Liu ◽  
Hongwei Bao ◽  
Yan Li ◽  
Fei Ma
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Carrier Mobility ◽  
Electronic Devices ◽  
Linear Dichroism ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Application Potential ◽  
High Carrier Mobility ◽  
High Carrier

α-phosphorus carbide (α-PC) shares similar puckered structure with black phosphorus and has a high carrier mobility, showing great application potential in the future nano-electronic devices. Based on first-principles calculations, we...

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