Document
CONAHCYT; CONAHCYT of Mexico; LANCAD; Instituto Potosino de Investigación Científica y Tecnológica, IPICyT, (TKII-R2023-SLM, TKII2023-PAL); Instituto Potosino de Investigación Científica y Tecnológica, IPICyT; Laboratorio Nacional de Supercómputo del Sureste de Mexico, LNS
Journal of Magnetism and Magnetic Materials
Generically Dependent Continuant
RDF description of Theoretical study of the complex antiferromagnetic Heusler alloys Pd2MnAl, Pd2MnIn, and Pt2MnAl - http://orbis.uaslp.mx/vivo/individual/scopus12182
Article
Theoretical study of the complex antiferromagnetic Heusler alloys Pd2MnAl, Pd2MnIn, and Pt2MnAl
The complex antiferromagnetic (AFM) phases displayed by the Heuser alloys Pd2MnAl, Pd2MnIn, and Pt2MnAl, are theoretically studied. The crystalline structure, electronic, and magnetic properties are calculated within the ab initio density functional theory. The super unit cell considered to describe the various magnetic arrangements contains 128 atoms. We analyzed the ferromagnetic (FM) and the three different antiferromagnetic (AFM) phases and found that the Pd2MnAl crystalline structure is orthorhombic with dimensions 6.055, 6.461, 6.026 Å. The AFM state with the lowest energy is the AFM3 with a Mn magnetic moment of 3.813 μB. The Pd2MnIn crystallizes in an orthorhombic structure with lattice parameters 6.249, 6.763, 6.227 Å. The ground state antiferromagnetic arrangement is also of type 3 with a Mn magnetic moment of 3.932 μB. The Pt alloy crystallizes in an orthorhombic structure with lattice dimensions of 6.029, 6.906, and 5.683 Å. In this case, the antiferromagnetic ground state is of type 1 with a Mn magnetic moment of 3.716 μB. The Pd and Pt d states are deep in energy and do not interact much with the Mn d states. This produces, in Pd and Pt, no magnetic polarization.
Antiferromagnetic systems; Electronic structure; First-principles; Heusler alloys; Magnetic structure Aluminum alloys; Antiferromagnetism; Density functional theory; Ground state; Magnetic moments; Manganese; Manganese alloys; Palladium; Palladium alloys; Platinum alloys; Ternary alloys; Antiferromagnetic phasis; Antiferromagnetic systems; Antiferromagnetics; Crystalline structure; Electronic and magnetic properties; Electronic.structure; First principles; Heusler alloys; Orthorhombic structures; Theoretical study; Electronic structure
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