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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Transition Metal Compounds
First-principles study of the structural stability of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds
Abstract: We investigate the structural stability and magnetic properties of cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) He…
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Transition Metal Compounds
Structural and magnetic properties of CrSb compounds: NiAs structure
Abstract: The structural and magnetic properties of CrSb compounds with NiAs structure have been studied by means of the Korringa–Kohn–Rostoker …
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Structural Stability
First-principles calculations of the phase stability of TiO2
Abstract: First-principles calculations of the crystal structures, bulk moduli, and relative stabilities of seven known and hypothetical TiO2 po…
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Structural Stability
Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study
S. Javad Hashemifar,1,2 Peter Kratzer,2 and Matthias Scheffler3 1 Department of Physics and Nanotechnology and Advanced Materials Institute, Isfaha…
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Transition Metal Compounds
Half-Metallic Ferromagnetism and Stability of Transition Metal Pnictides and Chalcogenides
Bang-Gui Liu Abstract It is highly desirable to explore robust half-metallic ferromagnetic materials compatible with important semiconductors f…
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Transition Metal Compounds
Transition Metal Compounds
Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides
Wen-Hui Xie , Ya-Qiong Xu , and Bang-Gui Liu ∗ Institute of Physics & Center of Condensed Matter Physics, Chinese Academy of Sciences, Beijin…
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Transition Metal Compounds
Structural instability of epitaxial zinc-blende vanadium pnictides and chalcogenides for half-metallic ferromagnets
Dan Huang 1 , Yu-Jun Zhao 2 , a) , Li-Juan Chen 2 , Di-Hu Chen 1 , and Yuan-Zhi Shao 1 ABSTRACT We present a first-principles study of th…
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Transition Metal Compounds
Large structural and magnetic phase stability of VS and VSe
M. Knecht a . Numbers and letters correspond to the affiliation list. Click to expose these in author workspace . Author links open the author work…
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Structural Stability
Ferromagnetic materials in the zinc-blende structure
B. Sanyal, L. Bergqvist and O. Eriksson Department of Physics, Uppsala University, Uppsala, Sweden (Dated: July 23, 2013) Abstract: New mat…
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