Elastic stability and electronic structure of low energy tetragonal and monoclinic PdN2 and PtN2 |
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Authors: | Zhao Wen-Jie and Wang Yuan-Xu |
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Affiliation: | Institute for Computational Materials Science and PhysicsDepartment, Henan University, Kaifeng 475004, China |
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Abstract: | This paper studies the elastic and electronic structure propertiesof two new low-energy structures of PdN2 and PtN2 byfirst-principles calculations. It finds that tetragonal andmonoclinic structures are more stable than a pyrite one.The always positive eigenvalues of the elastic constant matrixconfirm that both the tetragonal and monoclinic structures areelastically stable. The origin of the low bulk modulus of the twostructures is discussed. The results of the calculated densityof states show that both of the two low-energy structures aremetallic. |
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Keywords: | palladium nitride elasticconstant structure electronic structure |
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