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
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Beschreibung
Zusammenfassung:	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 Mn3AlN are obtained. The Gibbs energies of different magnetic states are estimated by using quasi-harmonic Debye–Grüneisen model. The changes of volume resulted from the magnetic transformation are discussed according to the present calculations. The transformation from ferromagnetic to paramagnetic phase for Mn3AlN happens at 250K.
ISSN:	0927-0256 1879-0801
DOI:	10.1016/j.commatsci.2008.01.070