Computationally based explanation of the peculiar magneto-optical properties of PtMnSb and related ternary compounds

Antonov, V. N.; Oppeneer, Peter M.; Yaresko, A. N.; Perlov, A. Ya.; Kraft, Thomas

doi:10.1103/physrevb.56.13012

Cited by 78 publications

(23 citation statements)

References 81 publications

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“…26 Finally we should note that several other aspects of NiMnSb have been studied using first-principles calculations like the exchange constants and Curie temperatures, 27,28,29 the quasiparticle states 30 and the dynamical effects, 31 the defects and doping, 32,33,34 the structural stability, 35,36 the effect of spin-orbit coupling, 37 the fit of model Hamiltonians to describe NiMnSb, 38,39 orbital magnetism, 40 the pressure and thermal expansion effects, 41 the temperature effect 42 and the magneto-optical properties. 43,44 The half-metallic character of NiMnSb in single crystals has been well-established experimentally. Infrared absorption 45 and spin-polarized positronannihilation 46,47 gave a spin-polarization of ∼100% at the Fermi level.…”

Section: Introductionmentioning

confidence: 99%

Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: The role of defects and interfaces

Galanakis

Özdoğan

Şaşıoğlu

2008

Journal of Applied Physics

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Using state-of-the-art first-principles calculations we study the properties of the ferromagnetic Heusler compounds NiYSi where Y stands for V, Cr or Mn. NiCrSi and NiMnSi contrary to NiVSi are half-metallic at their equilibrium lattice constant exhibiting integer values of the total spin magnetic moment and thus we concentrate on these two alloys. The minority-spin gap has the same characteristics as for the well-known NiMnSb alloy being around ∼1 eV. Upon tetragonalization the gap is present in the density of states even for expansion or contraction of the out-of-plane lattice parameter by 5%. The Cr-Cr and Mn-Mn interactions make ferromagnetism extremely stable and the Curie temperature exceeds 1000 K for NiMnSi. Surface and interfaces with GaP, ZnS and Si semiconductors are not half-metallic but in the case of NiCrSi the Ni-based contacts present spinpolarization at the Fermi level over 90%. Finally, we show that there are two cases of defects and atomic-swaps. The first-ones which involve the Cr(Mn) and Si atoms induce states at the edges of the gap which persists for a moderate-concentration of defects. Defects involving Ni atoms induce states localized within the gap completely destroying the half-metallicity. Based on single-impurity calculations we associate these states to the symmetry of the crystal.

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Section: Introductionmentioning

confidence: 99%

Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: The role of defects and interfaces

Galanakis

Özdoğan

Şaşıoğlu

2008

Journal of Applied Physics

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“…However, despite of the similar structure, the group of isoelectronic alloys PtMnSb, NiMnSb and PdMnSb show quite different maximum amplitudes in their MOKE spectra [1,2]. A theoretical description of the observed difference of the MOKE spectra became possible within ab-initio band-structure calculations [8,10,11,12]. However, although the various calculated MOKE spectra give reasonable qualitative agreement with experiment, one can notice that there exist several systematic discrepancies generally ascribed to the use of local spin density approximation (LSDA).…”

mentioning

confidence: 99%

“…Since the discovery of the giant magneto-optical Kerr effect (MOKE) in PtMnSb [1] magneto-optical properties became an important issue for the Mn-based family of Heusler alloys [2,3,4,5,6,7,8,9,10]. However, despite of the similar structure, the group of isoelectronic alloys PtMnSb, NiMnSb and PdMnSb show quite different maximum amplitudes in their MOKE spectra [1,2].…”

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Influence of correlation effects on the magneto-optical properties of the half-metallic ferromagnet NiMnSb

Chadov¹,

Minář²,

Ebert³

et al. 2006

Phys. Rev. B

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The magneto-optical spectra of NiMnSb were calculated in the framework of the Local Spin Density Approximation (LSDA) combined with Dynamical Mean-Field Theory (DMFT). Comparing with results based on plain LSDA, an additional account of many-body correlations via DMFT results in a noticably improved agreement of the theoretical Kerr-rotation and ellipticity spectra with corresponding experimental data.

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“…The electronic and magnetic properties of Ni 1 -x Cux MnSb semi Heusler alloys were investigated experimentally and theoretically [1][2][3][4][5][6][7]. Particularly, the magneto-optical Kerr effect (MOKE) in half-metallic systems was studied extensively over the last years [6,7].…”

mentioning

confidence: 99%

“…Particularly, the magneto-optical Kerr effect (MOKE) in half-metallic systems was studied extensively over the last years [6,7]. Νi1-x Cυ ΜnSb semi Heusler alloys crystallise in Clb type structure which consists of four interpenetrating fcc sublattices.…”

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confidence: 99%

Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni_1-xCu_xMnSb Alloys

Jezierski

Szytuła

2000

Acta Phys. Pol. A

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The magnetic ordering in Ni i -x Cux MnSb alloys changes from ferromagnetic (x = 0) to antiferromagnetic (x = 1). The X-ray and neutron diffraction showed tliat the systems crystallise in Clb type structure. We present an influence of the local chemical ordering on the electronic and magnetic properties of Ni 1 -x Cux MnSb alloys. The band structure and the magnetic moments were calculated by the spin-polarised linear muffin-tin orbital in the atomic sphere approximation method for the experimental values of the lattice parameters. The magnetic moment of Mn increases from 3.8 μΒ for = 0 to 4.18 μB for = 1. PACS numbers: 31.15. Ar, 31.15.Εw, 71.15.Mb, 71.15.La, 71.20. Be

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Computationally based explanation of the peculiar magneto-optical properties of PtMnSb and related ternary compounds

Cited by 78 publications

References 81 publications

Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: The role of defects and interfaces

Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: The role of defects and interfaces

Influence of correlation effects on the magneto-optical properties of the half-metallic ferromagnet NiMnSb

Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni_1-xCu_xMnSb Alloys

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Computationally based explanation of the peculiar magneto-optical properties of PtMnSb and related ternary compounds

Cited by 78 publications

References 81 publications

Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: The role of defects and interfaces

Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: The role of defects and interfaces

Influence of correlation effects on the magneto-optical properties of the half-metallic ferromagnet NiMnSb

Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni1-xCuxMnSb Alloys

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Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni_1-xCu_xMnSb Alloys