Transition Metal Compounds
First-principles calculations of the structural, phonon and thermal properties of ZnX (X = S, Se,Te) chalcogenides
B K Sarkar 1 , A S Verma 2 , S Sharma 2 and S K Kundu 1 Published 27 May 2014 • © 2014 The Royal Swedish Academy of Sciences Abstract …
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Transition Metal Compounds
Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
Abstract: We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon c…
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Pressure and Temperature Effect
Pressure Effects on The Elastic and Lattice Dynamics Properties of AlP from First- Principles Calculations
Abstract: We have performed first-principles calculations to investigate the behavior under hydrostatic pressure of the structural, elastic and …
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Phonon Properties
An ab initio study of 5d noble metal nitrides: OsN2, IrN2, PtN2 and AuN2
Abstract: The crystal structure, phonon stability, elasticity and electronic properties of four noble metal nitrides (PtN2, IrN2, OsN2 and AuN2)…
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Phonon Properties
A novel layer-structured PtN2: First-principles calculations
Abstract: The potential structures of platinum nitride with a chemical composition of PtN 2 have been examined by utilizing a widely adopted ev…
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Phonon Properties
First principles LDA+U and GGA+U study of HfO2: Dependence on the effective U parameter
Yasemin Ö. ÇĐFTCĐ1,♠ , A.H. ERGÜN1 , K. ÇOLAKOĞLU1 , E. DELĐGÖZ2 1Gazi University, Department of Physics, Teknikokullar, 06500, Ankara, TURKEY 2…
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Phonon Properties
Theoretical investigation of elastic and phononic properties of Zn 1 − x Be x O alloys
Abstract: To download the article click on the link below: http://dspace.univ-biskra.dz:8080/jspui/bitstream/123456789/7269/1/14%20B-I…
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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
Electronic, lattice vibration and mechanical properties of CdTe, ZnTe, MnTe, MgTe, HgTe and their ternary alloys
S Mnasri 1, S Abdi-Ben Nasrallah 1,3, N Sfina 1, N Bouarissa 2 and M Said 1 1 Unite de Recherche de Physique des Solides, D ´ epartement d…
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Transition Metal Compounds
INVESTIGATION OF THE METAL-TO-SEMIMETAL TRANSITION IN NiS BY Ni-MOSSBAUER SPECTROSCOPY
J. FINK, G. CZJZEK, H. SCHMIDT and K. RUEBENBAUER Institut fiir Angewandte Kernphysik, Kernforschungszentrum Karlsruhe, GFR J. M. D. COEY and R.…
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Thermodynamic Properties
Ab-initio calculations of elastic constants and thermodynamic properties of LuAuPb and YAuPb half-heusler compounds
Sukhwinder Singh , , Rajesh Kumar Department of Physics, Panjab University, Chandigarh 160014, India Received 31 March 2017, Revised 8 J…
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Thermodynamic Properties
Ab Initio Investigation of Vibrational, Optical and Thermodynamics Properties of Yttrium Arsenide
Shivam Kansara Deobrat Singh Sanjeev K. Gupta Email author Yogesh Sonvane Email author First Online: 07 June 2017 Abstract: The paper rep…
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Thermodynamic Properties
The investigation of electronic, magnetic, mechanical, and lattice dynamical properties of PdMX (M = Cr, Fe and X = Si and Ge) ferromagnetic half-Heusler metallics: an ab initio study
Aytac Erkisi 1,5 and Gokhan Surucu 2,3,4 Published 2 June 2017 • © 2017 IOP Publishing Ltd Abstract Pd MX ( M = Cr, Fe and X = S…
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Pressure and Temperature Effect
Elastic, Mechanical and Phonon Behavior of Wurtzite Cadmium Sulfide under Pressure
Melek Güler * and Emre Güler Department of Physics, Hitit University, Corum 19030, Turkey * Correspondence: Tel.: +90-3642277000; Fax: +90-3…
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Thermodynamic Properties
Phonon spectrum and thermodynamic properties of LaCoO3 based on first-principles theory
Xiao Wang a , Ye Han a , , , Xiaojie Song a , Weihui Liu b , Hongzhi Cui a , a School of Materials Science and Engineering, Shandong…
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Structural Properties
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3
Cagil Kaderoglu Email author Gokhan Surucu Aytac Erkisi First Online: 30 May 2017 Abstract: The structural, mechanical, electronic and lat…
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Thermodynamic Properties
Electronic Structure, Phase Stability, Vibrational and thermodynamic properties of the ternary Nowotny-Juza materials LiMgSb and LiZnSb
Dj. Guendouz a , b , Z. Charifi a , b , , , H. Baaziz a , b , F. Soyalp c , G. Uğur d , Ş. Uğur d Received 11 April 2017, Revised 3…
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