Wien2k Code
First principles determination of elastic constants and chemical bonding of titanium boride (TiB) on the basis of density functional theory
Author links open overlay panel K.B. Panda 1 K.S. Ravi Chandran Department of Metallurgical Engineering, University of Utah, 135 South 1460 East,…
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Wien2k Code
Pressure-induced structural phase transition and electronic structure of In1−xGaxP alloys: a DFT study
Kabita KHOIROM1 , Indrajit SHARMA2,∗ , Brojen SINGH3 , Ramkumar THAPA4 1Department of Physics, Jiri College, Imphal East, Manipur, India 2Depart…
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Wien2k Code
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe
Abstract : Our calculations are based on the modeling technique and simulation ab-initio that appeals to the Density Functional Theory (DFT) …
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Wien2k Code
Effect of the Spin-Orbit Interaction on the Electronic Structure, Magnetic Moment and Spin Density Maps of Co 2 YSn (Y = Ti,V and Mn)
Abstract: We present a study on the effect of the spin–orbit interaction on the electronic structure, magnetic moment and spin density maps in th…
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Wien2k Code
Electronic structure and bandgap of γ-Al2O3 compound using mBJ exchange potential
Abstract γ-Al 2 O 3 is a porous metal oxide and described as a defective spinel with some cationic vacancies. In this work, we calculate the ele…
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Wien2k Code
Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations
Samah Al-Qaisi a M.S. Abu-Jafar b G.K. Gopir a R. Ahmed c S. Bin Omran d Raed Jaradat b Diana Dahliah b R. Khenata e a School of Applied Physics…
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Elastic properties and inter-atomic bonding in new superconductor KFe2Se2 from first principles calculations
I.R. Shein *, A.L. Ivanovskii Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Ekaterinburg, Russia A…
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Wien2k Code
First Principle study of mechanical stability and Thermodynamic properties of anti-fluorite Li2O and Rb2O under pressure and temperature effect.
Abstract: The structural, elastic and thermodynamic properties of Li 2 O and Rb 2 O have been made using FP-APW + lo method asimplemented in the…
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Wien2k Code
Ab Initio Study of Structural, Electronic, Magnetic Alloys: XTiSb (X =Co, Ni and Fe)
Abstract: Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the…
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Wien2k Code
Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5
Abstract: Density functional theory DFT-based calculations for both the charge-ordered and the valence-mixed phases of YBaFe2O5 have been perfo…
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Wien2k Code
DFT Calculation for Elastic Constants of Tetragonal Structure of Crystalline Solids with WIEN2k Code: A New Package (Tetra-elastic)
A. H. Reshak 1,2,* , Morteza Jamal 3 Abstract: Tetra-elastic is a new package for calculating the elastic constants of tetragonal struc…
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Wien2k Code
First principle study of the effect of Co substitution on the magnetic and electronic properties of wz-ZnO
M. R. Benam1 *, M. Hezari1 and F. Shayan2 1Department of Physics, Payame Noor University, Mashhad, Iran. 2Department of Chemistry, Payame Noo…
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Wien2k Code
New theoretical model on the electronic structure and magnetic properties of the YMnO3 perovskite oxide: Implementation of the U-Hubbard Hamiltonian q
Abstract : Nowadays, it had been discovered that spontaneous spin polarization that increases the magnetization interest, particularly in the pe…
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Wien2k Code
Electronic Structure and Magnetic Properties of the UPdAs2 Compound
Abstarct: The electronic band structure of UPdAs2 is calculated using full potential linearized augmented plane wave implemented in the WIEN2k c…
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Wien2k Code
The Effect of Pressure on Electronic and Magnetic Properties of MnAs Crystal
Farzad Moradiannejad , S. Javad Hashemifar , and Hadi Akbarzadeh Physics Department, Isfahan University of Technology, Isfahan 8415683111, Iran …
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