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OsN[sub 2]: Crystal structure and electronic properties

✍ Scribed by Montoya, Javier A.; Hernandez, Alexander D.; Sanloup, Chrystèle; Gregoryanz, Eugene; Scandolo, Sandro

Book ID
120497298
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
641 KB
Volume
90
Category
Article
ISSN
0003-6951

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Crystal structure and physical properties of OsN: First-principle calculations
✍ Yinwei Li; Yanming Ma 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 933 KB

Using ab initio evolutionary methodology for crystal structure prediction, we have found two orthorhombic structures of Pmn2 1 and Cmc2 1 for potential superhard OsN, energetically much superior to the previously proposed NaCl-type and WC-type structures. The Pmn2 1 structure which consisted of dist