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 |
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| container_title | Computational materials science |
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| creator | Ouyang, Yifang Chen, Hongmei Tong, Mei Du, Yong Feng, Yuanping Zhong, Xiaping |
| description | 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. |
| doi_str_mv | 10.1016/j.commatsci.2008.01.070 |
| format | Article |
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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. 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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.</description><subject>Ab initio</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Elasticity, elastic constants</subject><subject>Electron states</subject><subject>Exact sciences and technology</subject><subject>Magnetic phase boundaries (including magnetic transitions, metamagnetism, etc.)</subject><subject>Magnetic properties</subject><subject>Magnetic properties and materials</subject><subject>Magnetically ordered materials: other intrinsic properties</subject><subject>Mechanical and acoustical properties of condensed matter</subject><subject>Mechanical properties of solids</subject><subject>Methods of electronic structure calculations</subject><subject>Phase transition</subject><subject>Physics</subject><subject>Thermodynamic properties</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><recordid>eNqFkD1PwzAURS0EEqXwG8gCW8KzXSfOhKqqfEgFFpgt13kWLmlcbKeIf09KK1amt5x7r94h5JJCQYGWN6vC-PVap2hcwQBkAbSACo7IiMqqzkECPSYjqFmVAxPlKTmLcQVDspZsRG7nLZoUfOdMZnRr-lYn57vM2-yp49P2Ofty6T3TXXL5BoPfxg-XMIsp9Cb1Ac_JidVtxIvDHZO3u_nr7CFfvNw_zqaL3PCqTDmVTNQVCGNEY4QFQEFZwyWiXS5tOalKqCxrLEdaUy1kw4SYLBkwa5lEzvmYXO97N8F_9hiTWrtosG11h76PigtZAivlAFZ70AQfY0CrNsGtdfhWFNROmFqpP2FqJ0wBVYOwIXl1mNBxUGGD7oyLf3EGkkv6uzDdczj8u3UY1NCEncHGhcGlarz7d-sHVHGFgQ</recordid><startdate>20081101</startdate><enddate>20081101</enddate><creator>Ouyang, Yifang</creator><creator>Chen, Hongmei</creator><creator>Tong, Mei</creator><creator>Du, Yong</creator><creator>Feng, Yuanping</creator><creator>Zhong, Xiaping</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20081101</creationdate><title>Electronic calculation of Mn3AlN with anti-perovskite structure</title><author>Ouyang, Yifang ; 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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.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2008.01.070</doi><tpages>5</tpages></addata></record> |
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| subjects | 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 |
| title | Electronic calculation of Mn3AlN with anti-perovskite structure |
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