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Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.commatsci.2008.01.070
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dc.titleElectronic calculation of Mn3AlN with anti-perovskite structure
dc.contributor.authorOuyang, Y.
dc.contributor.authorChen, H.
dc.contributor.authorTong, M.
dc.contributor.authorDu, Y.
dc.contributor.authorFeng, Y.
dc.contributor.authorZhong, X.
dc.date.accessioned2014-10-16T09:23:15Z
dc.date.available2014-10-16T09:23:15Z
dc.date.issued2008-11
dc.identifier.citationOuyang, Y., Chen, H., Tong, M., Du, Y., Feng, Y., Zhong, X. (2008-11). Electronic calculation of Mn3AlN with anti-perovskite structure. Computational Materials Science 44 (1) : 97-101. ScholarBank@NUS Repository. https://doi.org/10.1016/j.commatsci.2008.01.070
dc.identifier.issn09270256
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/96421
dc.description.abstractThe electronic structure, the total energy and elastic properties of the Mn3AlN with anti-peroviskite structure have been calculated at T = 0 K 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 250 K. © 2008.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.commatsci.2008.01.070
dc.sourceScopus
dc.subjectAb initio
dc.subjectMagnetic properties
dc.subjectPhase transition
dc.subjectThermodynamic properties
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1016/j.commatsci.2008.01.070
dc.description.sourcetitleComputational Materials Science
dc.description.volume44
dc.description.issue1
dc.description.page97-101
dc.description.codenCMMSE
dc.identifier.isiut000261392800019
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