Transition Metal Compounds
Atomistic study of rare-earth compounds R2Fe17 (R = Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) and Nd2Fe17Nx
Shi-Qiang Hao1, Nan-Xian Chen1,2 and Jiang Shen2 1 Department of Physics, Tsinghua University, Beijing 100084, People’s Republic of China 2 Insti…
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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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Structural Prediction
A New Potential Superhard Phase of OsN2
Q.Y. Fana , Q. Weib,* , H.Y. Yanc , M.G. Zhangd , D.Y. Zhange and J.Q. Zhanga Abstract: A new phase of C2/m OsN2 is proposed in this paper. …
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Transition Metal Compounds
High-pressure phase transformations of FeS: Novel phases at conditions of planetary cores
Abstract Iron sulfide (FeS) was investigated using first-principles calculations up to a pressure of 400 GPa. A number of new phase transitions …
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Structural Prediction
Predicted bond length variation in wurtzite and zinc-blende InGaN and AlGaN alloys
T. Mattila and Alex Zunger National Renewable Energy Laboratory, Golden, Colorado 80401 Received 20 July 1998; accepted for publication 5 Octobe…
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Transition Metal Compounds
Cobalt Sulfide/Graphene Composite Hydrogel as Electrode for High-Performance Pseudocapacitors
Xiaoqian Meng , Jin Deng , Junwu Zhu , Huiping Bi , Erjun Kan & Xin Wang Received: 10 July 2015 Accepted: 29 January 2016 Publi…
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Structural Properties
Structural, electronic, and magnetic properties of a- and b-MnAs: LDA and GGA investigations
Yu-Jun Zhao, W. T. Geng, and A. J. Freeman Department of Physics & Astronomy, Northwestern University, Evanston, Illinois 60208 B. Delley …
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Transition Metal Compounds
Zinc-blende compounds of transition elements with N, P, As, Sb, S, Se, and Te as half-metallic systems
Iosif Galanakis and Phivos Mavropoulos * To download the article click on the link below: http://juser.fz-juelich.de/record/29679/files/2…
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Transition Metal Compounds
First-principles study on the half-metallic ferromagnetism of zinc-blende structural ScX (X = C, Si, Ge, and Sn)
Abstract Using the full potential augmented plane wave plus local orbitals method within the density-functional theory, we report systematica…
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Transition Metal Compounds
Half-metallic ferromagnetism in hypothetical wurtzite structure chromium chalcogenides
Ming Zhang (a1) , Ekkes Brück (a2) , Frank R. de Boer (a2) , Guodong Liu (a3) , Haining Hu (a3) , Zhuhong Liu (a3) , Yuting Cui (a3) and G…
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Transition Metal Compounds
Half-metallic ferromagnetism of zinc-blende CrS and CrP: A first-principles pseudopotential study
Abstract The electronic structure and the ferromagnetism of CrS and CrP in the zinc-blende (ZB) phase are investigated by spin-polarized ca…
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Structural Prediction
Predicting Crystal Structures with Data Mining of Quantum Calculations
Stefano Curtarolo,1 Dane Morgan,1 Kristin Persson,1 John Rodgers,2 and Gerbrand Ceder1,* 1 Department of Materials Science and Engineering, MIT, Ca…
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Transition Metal Compounds
High-pressure phase transformations of FeS: Novel phases at conditions of planetary cores
Shigeaki Ono a,b, ⁎, Artem R. Oganov c,d , John P. Brodholt a , Lidunka Vočadlo a , Ian G. Wood a , Andriy Lyakhov c , Colin W. Glass c , Alexander S…
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Transition Metal Compounds
Crystal structure, compressibility and possible phase transitions in e-FeSi studied by ®rstprinciples pseudopotential calculations
Lidunka VocÏadlo, Geoffrey D. Price and I. G. Wood* Research School of Geological and Geophysical Sciences, University College London, Gower Stree…
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Structural Prediction
Novel High-Pressure Phase of RhB: First-Principles Calculations
1st Qianqian Wang 23.55 · Carnegie Institution for Science 2nd Zhisheng Zhao 34.7 · Yan Shan University + 3 3rd Lifang Xu…
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Structural Prediction
Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe
1st Gul Rahman 24.88 · Quaid-i-Azam University 2nd In-Gee Kim 28.77 · Lab021, LLC 3rd Arthur J Freeman Abstract …
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