Effect of N, C and B interstitials on the structural and magnetic properties of alloys with Cu${}_3$Au-structure

Abstract

High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu${}_3$Au structure. It is shown that the interstitials can have a significant impact on the magneto-crystalline anisotropy energy (MAE), the thermodynamic stability and the magnetic ground state structure, making these alloys interesting for hard magnetic, magnetocaloric and other applications. For 29 alloy/interstitial combinations the formation of stable alloys with interstitial concentrations above 5\% is expected. In Ni${}_3$Mn interstitial N induces a tetragonal distortion with substantial uniaxial MAE for realistic N concentrations. Mn${}_{3}X$N${}_x$ ($X$=Rh, Ir, Pt and Sb) are identified as alloys with strong magneto-crystalline anisotropy. For Mn${}_3$Ir we find a strong enhancement of the MAE upon N alloying in the most stable collinear ferrimagnetic state as well as in the non-collinear magnetic ground state. Mn${}_3$Ir and Mn${}_3$IrN show also interesting topological transport properties. The effect of N concentration and strain on the magnetic properties are discussed. Further, the huge impact of N on the MAE of Mn${}_3$Ir and a possible impact of interstitial N on amorphous Mn${}_3$Ir, a material that is indispensable in today's data storage devices, are discussed at hand of the electronic structure. For Mn${}_3$Sb, non-collinear, ferrimagnetic and ferromagnetic states are very close in energy, making this material potentially interesting for magnetocaloric applications. For the investigated Mn alloys and competing phases, the determination of the magnetic ground state is essential for a reliable prediction of the phase stability.

arXiv comment12 pages, 9 figures

References in corpus (18)

• Berry Phase Effects on Electronic Properties
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• WannierTools: An open-source software package for novel topological materials
• Antiferromagnetic spintronics
• Anomalous Hall effect arising from noncollinear antiferromagnetism
• Relativistic Neel-order fields induced by electrical current in antiferromagnets
• Electronic structure and magnetic properties of L1_0 binary alloys
• High throughput screening for spin-gapless semiconductors in quaternary Heusler compounds
• Giant magnetic anisotropy of the bulk antiferromagnets IrMn and IrMn3
• Large anomalous Nernst and spin Nernst effects in noncollinear antiferromagnets Mn${}_{3}X$ ($X$ = Sn, Ge, Ga)
• Anomalous Hall Conductivity of a Non-Collinear Magnetic Antiperovskite
• The anomalous Hall effect in non-collinear antiferromagnetic Mn${}_3$NiN thin films
• Piezomagnetic effect as a counterpart of negative thermal expansion in magnetically frustrated Mn-based antiperovskite nitrides
• Topology analysis for anomalous Hall effect in the non-collinear antiferromagnetic states of Mn${}_{3}A$N ($A$ = Ni, Cu, Zn, Ga, Ge, Pd, In, Sn, Ir, Pt)
• Frustrated Magnetism and Caloric Effects in Mn-antiperovskite Nitrides: $AbInitio$ Theory
• Giant Anomalous Nernst Effect in Noncollinear Antiferromagnetic Mn-based Antiperovskite Nitrides
• Heusler compounds -- how to tune the magnetocrystalline anisotropy
• Tuning magnetocrystalline anisotropy of Fe${}_3$Sn by alloying

Cited by in corpus (1)

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