First principles investigation on the ul
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Erjun Zhao; Bo Hong; Jian Meng; Zhijian Wu
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Article
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2009
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John Wiley and Sons
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English
β 268 KB
## Abstract The structural, electronic, and mechanical properties of TaN were investigated by use of the density functional theory (DFT). Eight structures were considered, i.e., hexagonal WC, TaN, NiAs, wurtzite, and CoSn structures, cubic NaCl, zincβblende and CsCl structures. The results indicate