First principles electronic band structure and phonon dispersion curves for zinc blend beryllium chalcogenide

AbstractThe pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young’s modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

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Temperature effects on the electronic band structure of PbTe from first principles

Physical Review Materials ◽

10.1103/physrevmaterials.3.055405 ◽

2019 ◽

Vol 3 (5) ◽

Cited By ~ 9

Author(s):

José D. Querales-Flores ◽

Jiang Cao ◽

Stephen Fahy ◽

Ivana Savić

Keyword(s):

Band Structure ◽

First Principles ◽

Temperature Effects ◽

Electronic Band Structure ◽

Electronic Band

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First-principles calculations of the phonon dispersion curves of H on Pt(111)

Physical Review B ◽

10.1103/physrevb.71.245409 ◽

2005 ◽

Vol 71 (24) ◽

Cited By ~ 13

Author(s):

Sampyo Hong ◽

Talat S. Rahman ◽

Rolf Heid ◽

Klaus Peter Bohnen

Keyword(s):

First Principles ◽

Phonon Dispersion ◽

Dispersion Curves ◽

First Principles Calculations ◽

Phonon Dispersion Curves

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Electronic band structure from first-principles Green’s function approach: theory and implementations

Frontiers of Chemistry in China ◽

10.1007/s11458-011-0261-6 ◽

2011 ◽

Vol 6 (4) ◽

pp. 253-268

Author(s):

Hong Jiang

Keyword(s):

Band Structure ◽

Green’S Function ◽

Green's Function ◽

First Principles ◽

Electronic Band Structure ◽

Function Approach ◽

Electronic Band ◽

Approach Theory

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First-principles studies of the elastic and magnetic properties of monolayer CrN

International Journal of Modern Physics B ◽

10.1142/s0217979221503021 ◽

2021 ◽

Author(s):

Tai Ma ◽

Jia Wang ◽

Xu Li ◽

Min Pu

Keyword(s):

Magnetic Properties ◽

Band Structure ◽

First Principles ◽

Electronic Band Structure ◽

Strain Analysis ◽

Exchange Interactions ◽

Potential Method ◽

Graphene Monolayer ◽

Electronic Band ◽

Spin Electronics

Two-dimensional (2D) materials with robust ferromagnetism properties have high potentials for application in the field of spintronics. However, extensively pursued 2D sheets, including pure graphene, monolayer BN, and layered transition metal dichalcogenides, are either nonmagnetic or weakly magnetic. The elastic, electronic and magnetic properties of monolayer CrN are calculated using the plane wave pseudo potential method based on first-principles density function theory. Upon determining through calculation that the structure of the monolayer CrN nanosheet is stable, its layer modulus [Formula: see text] shows that its strain resistance is stronger than that of graphene. Through strain analysis, materials with a monolayer CrN type of structure can be obtained. It is determined that 10% of the change in equilibrium area is still applicable to the 2D EOS, showing that this structure is quite stable. The spin-polarized electronic band structure is also calculated under different plane symmetry strains. The plane strain can be used to effectively adjust the metallic and magnetic properties of the material. Analyses of the band structure and density of states reveal that this material is half-metallic, where the origin of the ferromagnetism is related to [Formula: see text]–[Formula: see text] exchange interactions between the Cr and N atoms. Monolayer CrN has semimetallic properties and strong ferromagnetic (FM) properties. The FM effect can enhance the stability of the material. The results show that monolayer CrN is a semimetallic material with good elastic properties and a strong FM property. This material is therefore expected to have good application rospects in the field of spin electronics.

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First-principles DFT computation and X-ray spectroscopy study of the electronic band structure and optical constants of Cu2HgGeS4

Solid State Sciences ◽

10.1016/j.solidstatesciences.2020.106287 ◽

2020 ◽

Vol 104 ◽

pp. 106287 ◽

Cited By ~ 3

Author(s):

Tuan V. Vu ◽

A.A. Lavrentyev ◽

B.V. Gabrelian ◽

V.A. Tkach ◽

Khang D. Pham ◽

...

Keyword(s):

Band Structure ◽

First Principles ◽

Optical Constants ◽

Electronic Band Structure ◽

Spectroscopy Study ◽

Electronic Band ◽

X Ray

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FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF LuPd2Si2

International Journal of Modern Physics B ◽

10.1142/s0217979209054466 ◽

2009 ◽

Vol 23 (32) ◽

pp. 5929-5934 ◽

Cited By ~ 1

Author(s):

T. JEONG

Keyword(s):

Band Structure ◽

First Principles ◽

Density Functional ◽

Electronic Band Structure ◽

Local Density ◽

Spin Orbit Coupling ◽

Electronic Band ◽

Functional Theory ◽

The Density Functional Theory ◽

Structure Scheme

The electronic band structure of LuPd 2 Si 2 was studied based on the density functional theory within local density approximation and fully relativistic schemes. The Lu 4f states are completely filled and have flat bands around -5.0 eV. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

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Biaxial strain effects on the electronic band structure of wurtzite InxGa1-xN alloys using first-principles calculations

10.1117/12.907701 ◽

2012 ◽

Author(s):

Bo-Ting Liou ◽

Bang-Yenn Wu ◽

Yen-Kuang Kuo

Keyword(s):

Band Structure ◽

First Principles ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Biaxial Strain ◽

Electronic Band ◽

Strain Effects

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Emergence of Superconductivity in LaOFeAs: Electronic Structure and Lattice Dynamics

Journal of Scientific Research ◽

10.3329/jsr.v3i1.6211 ◽

2010 ◽

Vol 3 (1) ◽

pp. 1 ◽

Cited By ~ 2

Author(s):

M. Aftabuzzaman ◽

A.K.M. A. Islam ◽

S. H. Naqib

Keyword(s):

Band Structure ◽

Density Of States ◽

Elastic Constants ◽

Phonon Dispersion ◽

Electronic Band Structure ◽

Parent Compound ◽

Electronic Density ◽

Electronic Band ◽

High Tc ◽

Carrier Doping

In view of continuing interest in the parent compound of the recently discovered superconducting iron-oxypnictide (LaO1-xFxFeAs) we present fresh results and analyses of ab-initio calculations of the electronic band structure, lattice dynamical properties, and elastic constants assuming it to be insulating as well as metallic. The total and partial electronic density of states (EDOS) of the undoped LaOFeAs in both states are extracted from the electronic band structure. The phonon dispersion and the phonon density of states (PDOS) are also studied. Possible implications of the band structure, EDOS, and PDOS of LaOFeAs on the eventual appearance of high-Tc superconductivity upon carrier doping are discussed. Our findings reveal that phonons are unlikely to mediate Cooper pairing in RE-OFeAs. In addition, the values of various independent elastic constants of the compound assuming both insulating and metallic states are estimated and discussed. Keywords: LaOFeAs; Electronic band structure; Phonon spectrum; Elastic constants; Superconductor.© 2011 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.doi:10.3329/jsr.v3i1.6211 J. Sci. Res. 3 (1), 1-11 (2011)

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