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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Stability
Elastic stability and electronic structure of pyrite type PtN2: A hard semiconductor
R. Yu,1 Q. Zhan,2 and X.F. Zhang1 1Materials Sciences Division, Lawrence Berkeley National Laboratory Berkeley, CA 94720, USA; 2Department o…
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Stability
Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation
Abstract We investigate the relative energetic stability and the magnetic properties of MnO in the rocksalt rs, wurtzite wz, and zinc-blende zb …
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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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Stability
Stability and electronic properties of ZnxCd1−xO alloys
A. Zaoui a , , , M. Zaoui a , S. Kacimi a , A. Boukortt b , B. Bouhafs a Abstract We investigated the structural and electronic proper…
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