Transition Metal Compounds
Re-t2g-splitting-driven semiconductor gaps in ferrimagnetic double perovskite Ca 2 M ReO 6 ( M =Cr,Fe) from first-principles
Sai Gong, San-Dong Guo, Peng Chen and Bang-Gui Liu∗ Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Acade…
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Quaternary compounds
Mechanical behavior, bonding nature and defect processes of Mo2ScAlC2: a new ordered MAX phase
M. A. Hadi1,a), S. H. Naqib1 , S.-R. G. Christopoulos,2 A. Chroneos2,3,b), and A. K. M. A. Islam1,4 1Department of Physics, University of Rajshahi,…
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Quaternary compounds
Origin of the ∼150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition
From first principles calculations we find that the nearest and next nearest neighbor superexchange interactions between Fe ions in LaOFeAs are lar…
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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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Transition Metal Compounds
Theoretical Investigation of Structural, Electronic, Magnetic, and Mechanical Properties of Quaternary Heusler Alloys CoVTiX (X = As, Si)
Dj Mokhtari H. Baaziz Email author Dj Guendouz Z. Charifi B. Hamad Abstract: The structural, electronic, magnetic, and mechanical prop…
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Quaternary compounds
Optoelectronic properties of the new quaternary chalcogenides Zn2CuInTe4 and Cd2CuInTe4: Ab-initio study
Mohamed Issam Ziane a Meftah Tablaoui a Amar Khelfane a Moufdi Hadjab b Hamza Bennacer c d a Research Center in Semi-conductor technologies …
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Transition Metal Compounds
Structural, elastic, electronic and optical properties of the novel quaternary diamond-like semiconductors Cu2MgSiS4 and Cu2MgGeS4
A. Bedjaoui a , A. Bouhemadou a , , , S. Aloumi b , R. Khenata c , S. Bin-Omran b , Y. Al-Douri d , F. Saad Saoud e , S. Bensalem f …
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Quaternary compounds
First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule
L. Zhang Z. X. Cheng Email author X. T. Wang Email author R. Khenata H. Rozale First Online: 07 June 2017 Abstract: Plane-wave pseudo-…
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Quaternary compounds
Electronic, magnetic, mechanical, half-metallic and highly dispersive zero-gap half-metallic properties of rare-earth-element-based quaternary Heusler compounds
Li Zhang a , Xiaotian Wang b , , , Zhenxiang Cheng b , , a School of Physics, Tonghua Normal University, Tonghua 134002, PR China b …
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Thermodynamic Properties
Temperature and pressure dependent structural and thermo-physical properties of quaternary CoVTiAl alloy
Saleem Yousuf , Dinesh C. Gupta , Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474 011, MP, India…
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Transport Properties
Insight into electronic, mechanical and transport properties of quaternary CoVTiAl: Spin-polarized DFT + U approach
Saleem Yousuf , D.C. Gupta , Received 19 December 2016, Revised 30 March 2017, Accepted 10 April 2017, Available online 17 April 2017 Abs…
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Quaternary compounds
First-Principles Study of Magnetism and Half-Metallic Properties for the Quaternary Heusler Alloys CoRhYZ (Y = Sc, Ti, Cr, and Mn; Z = Al, Si, and P)
Kh. Jafari 1 F. Ahmadian 1 Email author 1. Department of Physics Shahreza Branch, Islamic Azad University Shahreza Iran First Online: …
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Quaternary compounds
Atomic ordering and magnetic properties of quaternary Heusler alloys NiCuMnZ (Z=In, Sn, Sb)
Yuexing Ma a , Hongyue Hao a , Yuepeng Xin a , Hongzhi Luo a , b , , , Heyan Liu a , Fanbin Meng a , Enke Liu b a School of Mate…
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