Electronic calculation of Mn3AlN with anti-perovskite structure

The electronic structure, the total energy and elastic properties of the Mn3AlN with anti-peroviskite structure have been calculated at T=0K by using the projector augmented-wave (PAW) method within LDA and GGA. The lattice constants, elastic constants, bulk modulus and its pressure derivatives of M...

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Veröffentlicht in:	Computational materials science 2008-11, Vol.44 (1), p.97-101
Hauptverfasser:	Ouyang, Yifang, Chen, Hongmei, Tong, Mei, Du, Yong, Feng, Yuanping, Zhong, Xiaping
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Elasticity, elastic constants Electron states Exact sciences and technology Magnetic phase boundaries (including magnetic transitions, metamagnetism, etc.) Magnetic properties Magnetic properties and materials Magnetically ordered materials: other intrinsic properties Mechanical and acoustical properties of condensed matter Mechanical properties of solids Methods of electronic structure calculations Phase transition Physics Thermodynamic properties
Online-Zugang:	Volltext
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