Thermodynamic Properties
First principles calculations of structural, electronic and thermodynamic properties of SrS, SrSe, SrTe compounds and SrS1-xSex alloy
S. Labidia *, H. Meradjia , M. Labidia , S. Ghemida , S. Drabliaa and F. El Haj Hassan b a Laboratoire de Physique des Rayonnements, …
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Transition Metal Compounds
An ab initio study of the relative stabilities and equations of state of FeS polymorphs
Abstract: An investigation into the relative stabilities and equations of state of stoichiometric FeS was conducted using first-principles pseud…
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Electronic Properties
Electronic structure of III-V zinc-blende semiconductors from first principles
Abstract : For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here…
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Non Bulk Structures
Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties
Abstract Most III–V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the …
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Thermal Properties
Thermo-elastic and bonding features of the CdMgS2 crystal: an ab initio study
Tarik Ouahrani 1,2, B Lasri 1,3, S Bekhechi 1 and M Mebrouki 1,2 1 Laboratoire de Physique Th´ eorique, Universit´ e de Tlemcen, BP 230, 130…
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Elastic Properties
Elastic constants of cubic crystals
Morteza Jamal Abstract: In this paper we present details of our developed open source software, cubic-elastic, for the calculation of the elas…
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Elastic Properties
FP-APW + lo Calculations of the Elastic Properties in Zinc-Blende III-P Compounds Under Pressure Effects
A. Bouhemadou a,*, R. Khenata b,*, M. Kharoubi a T. Seddik b , Ali H. Reshak c , Y. Al-Douri a Department of Physics, Faculty of Sci…
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Ternary Compounds
Electronic Structure and Magnetic Exchange Coupling in Ferromagnetic Full Heusler Alloys
Yasemin Kurtulus, Richard Dronskowski Institut f¨ur Anorganische Chemie, Rheinisch-Westf¨alische Technische Hochschule, 52056 Aachen, Germany Ger…
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Magnetic Properties
Electronic Structure and Magnetic Exchange Interaction in Fe2NiAs Compound
Xiao-Ping Weia,∗ , Ya-Ling Zhangb , Xiao-Wei Suna , Ting Songa and Xing-Feng Zhuc aThe School of Mathematics and Physics, Lanzhou Jiaotong Univers…
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Transition Metal Compounds
Total-energy and band-structure calculations for the semimagnetic Cd1-xMnxTe semiconductor alloy and its binary constituents
Abstract: Spin-polarized, self-consistent local-spin density total-energy and band-structure calculations have been performed for CdTe, antif…
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Transition Metal Compounds
Structural Properties of MnTe, ZnTe, and ZnMnTe
Abstract: Structural properties of ZnTe, MnTe, and Mn1−xZnxTe alloy with zinc- -blende, NiAs, and wurtzite phases were investigated by ab ini…
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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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Magnetic Properties
MAGNETIC MOMENTS OF FERROMAGNETIC AND ANTIFERROMAGNETIC bcc AND fcc IRON
Abstract: Magnetic moments and total energies offerromagnetic and antiferromagnetic bcc and fcc iron are obtained as a function of atomic volum…
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Spin-Orbit Coupling
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
Showkat H. Mir , Prakash C. Jha , M. S. Islam , Amitava Banerjee , Wei Luo , Shweta D. Dabhi , Prafulla K. Jha & R. Ahuja A…
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Transition Metal Compounds
First-principles calculations for transition phase, mechanical and thermodynamic properties of ZnS under extreme condition
Tao Yang, Daijun Liu∗, Junyi Ji, Jianjun Chen, Yang Yu and Ruoxi Wu College of Chemical Engineering, Sichuan University, Chengdu, Sichuan 610065, …
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Transition Metal Compounds
Zinc-Blende MnTe Under Pressure: Structural, Mechanical, and Optical Properties from Ab Initio Calculation
Abdelghani Khaldi Hatem Ghodbane Nadir Bouarissa Email author Saleh Daoud Zahir Rouabah Laurent-Tabourot Abstract We pr…
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Structural Properties
The energy band gap of ScN in the rocksalt phase obtained with LDA/GGA+USIC approximations in FP-LAPW method
M.S. Abu-Jafar a , A.M. Abu-Labdeh b, *, M. El-Hasan a a Physics Department, An-Najah National University, Nablus, Palestine b Physics Depa…
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Transition Metal Compounds
Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides
Z. T. Y. Liu,1 D. Gall,2 and S. V. Khare1,* 1Department of Physics and Astronomy, The University of Toledo, 2801 West Bancroft Street, Toledo, Oh…
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Stability
Elastic stability and electronic structure of pyrite type PtN2: A hard semiconductor
R. Yu,1 Q. Zhan,2 and X.F. Zhang1 1Materials Sciences Division, Lawrence Berkeley National Laboratory Berkeley, CA 94720, USA; 2Department o…
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Optical Properties
The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO3 Compound: An Ab Initio Study
Md. Lokman Ali* , Md. Zahidur Rahaman Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh Email address: lokman.c…
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