Coordination and chemical effects on the structural, electronic, and magnetic properties in Mn pnictides

Continenza, A.; Picozzi, Silvia; Geng, W. T.; Freeman, Arthur J

doi:10.1103/physrevb.64.085204

Cited by 163 publications

(105 citation statements)

References 26 publications

(16 reference statements)

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“…More recently tight-binding 37,38 and first-principles [39][40][41][42][43][44][45][46][47] calculations have been performed for MnAs in the B8 1 structure showing a general good agreement with experiments. We are aware of only two studies dealing with the B31 structure.…”

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confidence: 64%

Ab initiostudy of the magnetostructural properties of MnAs

Rungger

Sanvito

2006

Phys. Rev. B

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The magnetic and structural properties of MnAs are studied with ab initio methods and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend mainly on the volume and on the amount of magnetic order, confirming previous experimental findings and phenomenological models. It is generally found that for large lattice constants the ferromagnetic state is favored, whereas for small lattice constants different antiferromagnetic states can be stabilized. In the ferromagnetic state the structure with minimal energy is always hexagonal, whereas it becomes orthorhombically distorted if there is an antiferromagnetic alignment of the magnetic moments in the hexagonal plane. For the paramagnetic state the stable cell is found to be orthorhombic up to a critical lattice constant of about 3.7 Å, above which it remains hexagonal. This leads to the second-order structural phase transition between paramagnetic states at about 400 K, where the lattice parameter increases above this critical value with rising temperature due to the thermal expansion. We also evaluate the magnetic susceptibility as a function of temperature, from which a semiquantitative description of the MnAs phase diagram emerges.

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confidence: 64%

Ab initiostudy of the magnetostructural properties of MnAs

Rungger

Sanvito

2006

Phys. Rev. B

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“…8,[34][35][36] The magnetism in these Mn-pnictides is dominated by the localized moments in Mn 3d orbitals. While the Mn 3d orbitals are more localized, these pnictogen p and d orbitals are less localized.…”

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confidence: 99%

Element-resolved magnetism across the temperature- and pressure-induced spin reorientation in MnBi

Choi

Jiang

et al. 2016

Phys. Rev. B

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Rare-earth free permanent magnet MnBi (NiAs-type crystal structure) displays strong uniaxial magnetic anisotropy above its ∼90 K spin reorientation transition (SRT). X-ray magnetic circular dichroism (XMCD) measurements at the Mn K and Bi L2,3 edges show induced magnetism in Bi, which is strongly coupled to the magnetism of Mn. Temperature-and pressure-dependent XMCD results reveal that hydrostatic pressure mimics the effect of temperature, driving a transition from uniaxial to in-plane anisotropy. The pressure and temperature transitions are shown to be connected to an anisotropic lattice contraction in NiAs-type structures. Temperature and pressure, hence, induce coupled structural and magnetic responses, highlighting the importance of both anisotropic lattice change and Mn-Bi hybridization in leading to the magnetic anisotropy change across the SRT. The dependence of magnetic anisotropy on the anisotropic lattice change is confirmed by density functional theory.

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“…However, the MnAs clusters obtained by SAMOVPE are of hexagonal NiAs crystal structure. Theoretical investigations of this structure reveal a metallic system with a relatively low spin polarization at the Fermi energy [10], [11].…”

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confidence: 99%

Magnetic Sensor Devices Based on Ordered Planar Arrangements of MnAs Nanocluster

et al. 2010

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We propose planar magneto-electronic devices based on accurately positioned and shaped ferromagnetic MnAs nanoclusters in NiAs structure. The prototype discussed consists of a small hexagon-shaped cluster sandwiched between two elongated clusters with fixed magnetic orientations. The magnetization of the center cluster is free and can be rotated by an external magnetic field. Our ab initio calculations yield a strong dependence of the conductance as a function of the direction of the external magnetic field which exhibits an in-plane symmetry of 360 degrees.

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Coordination and chemical effects on the structural, electronic, and magnetic properties in Mn pnictides

Cited by 163 publications

References 26 publications

Ab initiostudy of the magnetostructural properties of MnAs

Ab initiostudy of the magnetostructural properties of MnAs

Element-resolved magnetism across the temperature- and pressure-induced spin reorientation in MnBi

Magnetic Sensor Devices Based on Ordered Planar Arrangements of MnAs Nanocluster

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