Defect-induced magnetic structure of CuMnSb

Abstract

Ab initio total energy calculations show that the antiferromagnetic (111) order is not the ground state for the ideal CuMnSb Heusler alloy in contrast to the results of neutron diffraction experiments. It is known, that Heusler alloys usually contain various defects depending on the sample preparation. We have therefore investigated magnetic phases of CuMnSb assuming the most common defects which exist in real experimental conditions. The full-potential supercell approach and a Heisenberg model approach using the coherent potential approximation are adopted. The results of the total energy supercell calculations indicate that defects that bring Mn atoms close together promote the antiferromagnetic (111) structure already for a low critical defect concentrations ($\approx$ 3%). A detailed study of exchange interactions between Mn-moments further supports the above stabilization mechanism. Finally, the stability of the antiferromagnetic (111) order is enhanced by inclusion of electron correlations in narrow Mn-bands. The present refinement structure analysis of neutron scattering experiment supports theoretical conclusions.

9 pages, 6 figures

References in corpus (8)

• Antiferromagnetic spintronics
• Room-temperature antiferromagnetic memory resistor
• Implementation of the LDA+U method using the full potential linearized augmented plane wave basis
• Role of the conduction electrons in mediating exchange interactions in Heusler alloys
• Tetragonal phase of epitaxial room-temperature antiferromagnet CuMnAs
• Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• Semimetalic antiferromagnetism in the half-Heusler compound CuMnSb
• Engineering the electronic, magnetic and gap-related properties of the quinternary half-metallic Heusler alloys

Cited by in corpus (5)

• Nonlinear anomalous Hall effect for Néel vector detection
• Physical properties of the tetragonal CuMnAs: a first-principles study
• Canted antiferromagnetism in phase-pure CuMnSb
• Bulk-like magnetic properties in MBE-grown unstrained, antiferromagnetic CuMnSb
• Coexistence of Antiferromagnetic Cubic and Ferromagnetic Tetragonal Polymorphs in Epitaxial CuMnSb