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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Transition Metal Compounds
The role of the lattice at the metal-semimetal transition in nickel sulphide
Abstract. The characteristics of the lattice on either side of the metal-semimetal transition in Ni, -<,S have been determined using a panop…
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Transition Metal Compounds
Elastic properties of 5d transition-metal carbides: An ab initio study
Abstract: We have systematically studied the mechanical stability of group V transition metal carbides TMC2 (TM = Hf, Ta, W, Re, Os, Ir, Pt, and…
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Thermodynamic Properties
Structural stabilities, elastic and thermodynamic properties of Scandium Chalcogenides via first-principles calculations
A. Maachou a , H. Aboura a , B. Amrani b , R. Khenata b,c,⇑ , S. Bin Omran c , Dinesh Varshney d a Département de Physique, Faculté…
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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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Thermodynamic Properties
Physical properties of RbAu compound
Murat Aycibin * , Emel Kilit Dogan , Sinem E. Gulebaglan , M. Nurullah Secuk , Bahattin Erdinc , Harun Akkus Department of Physics, Facul…
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Thermodynamic Properties
Elastic, electronic and thermodynamic properties of fluoro-perovskite KZnF3 via first-principles calculations
T. Seddik · R. Khenata · O. Merabiha · A. Bouhemadou · S. Bin-Omran · D. Rached Abstract: The elastic, electronic and thermodyna…
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Thermodynamic Properties
Structural, Elastic, Electronic Optical and Thermodynamic Properties of ZnAl2S4
A. Haddou 1 · G. Murtaza 2 · H. Khachai 1 · R. Khenata 3 · S. Bin Omran 4 · Naeem Ullah 5 · Dinesh Varshney 6 · A. Bouhemadou 7 Received…
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Transition Metal Compounds
Pressure dependence of elastic constants and related parameters for rocksalt MgO
A. Gueddim a , N. Bouarissa b,*, A. Villesuzanne c a Department of Electronics, University of Djelfa, 17000 Djelfa, Algeria bDepartment …
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Structural Properties
A density functional study of structural and elastic properties of LaN under high pressure
A. Gueddim a , N. Fakrouna , N. Bouarissa b,∗, A. Villesuzanne c a Department of Electronics, University of Djelfa, 17000 Djelfa, Algeria …
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Thermodynamic Properties
Elasticity and Thermodynamic Properties of EuS Related to Phase Transition
Abstract: First-principles calculations of the crystal structures, phase transition, and elastic properties of EuS have been carried out with th…
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Transition Metal Compounds
Nonlinear elastic response and anharmonic properties of MgO single crystal: First-principles investigation
Abstract: Knowledge of the nonlinear elastic response and anharmonic properties of MgO single crystal is important for interpreting the seismica…
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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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Transition Metal Compounds
Elastic Constants of Magnesium Oxide
Abstract The variation of elastic constants of MgO with temperature has been measured from 4.2 to 300 K. The values of the elastic constants at 4.…
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Transition Metal Compounds
Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe
Publication Date: 2015 M. El Amine. Monir a , H. Baltache a , G. Murtaza b,n , R. Khenata a , Waleed K. Ahmed c , A. Bouhemado…
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MAX Phases
312 MAX Phases: Elastic Properties and Lithiation
by P.P. Filippatos 1,2 , M.A. Hadi 3 , S.-R.G. Christopoulos 1 , A. Kordatos 1 , N. Kelaidis 1 , M.E. Fitzpatrick 1 , M. Vasilopoulou 2 and…
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Transition Metal Compounds
Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2
P. Ravindran,a) Lars Fast, P. A. Korzhavyi, and B. Johansson Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, 751…
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Polycrystalline Aggregates
ELASTIC PROPERTIES OF POLYCRYSTALS " A Review
S. HIRSEKORN Fraunhofer-Institut fiir zerst6rungsfreie Priifverfahren (IzfP), Universitiit, Geb. 37, D-6600 Saarbriicken, West Germany (Received …
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Polycrystalline Aggregates
ELASTIC PROPERTIES OF SINGLE CRYSTALS AND POLYCRYSTALLINE AGGREGATES
BY S. BHAGAVANTAM (From the Physical Laboratories, Osmania University, Hyderabad) 1. INTRODUCTION The author and his collaborators have been e…
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