Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>molecule

Wimmer, E.; Krakauer, Henry; Weinert, M.; Freeman, Arthur J

doi:10.1103/physrevb.24.864

Cited by 2,092 publications

(727 citation statements)

References 18 publications

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“…The zero-field remnant magnetization, M, was also measured using the same field-cooling procedures as used in both longitudinal and Hall resistivity measurements using the Quantum Design PPMS. Band structure calculations.The bulk spin polarization of (Mn 1-x Ni x ) 65 Ga 35 with x=0.5 were calculated by means of the CASETP code based on a pseudopotential method with a planewave basis set [39] .The exchange and correlation effects were treated using the generalizedgradient approximation (GGA) [40] . For all cases, an energy cut-off of 400eV for the planewave expansion and a Monkhorst-Pack special k-point mesh of 12×12×12 were used for Brillouin zone integrations.…”

Section: Magnetic and Transport Measurementsmentioning

confidence: 99%

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

et al. 2016

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Magnetic skyrmions are topologically protected vortex-like nanometric spin textures that have recently received growingly attention for their potential applications in future highperformance spintronic devices. Such unique mangetic naondomains have been recently discovered in bulk chiral magnetic materials, such as MnSi [1][2][3][4] , FeGe [5,6] , FeCoSi [7] , Cu 2 OSeO 3 [8][9][10] , -Mn-type Co-Zn-Mn [11] , and also GaV 4 S 8[12] a polar magnet. The crystal structure of these materials is cubic and lack of centrosymmetry, leading to the existence of Dzyaloshinskii-Moriya (DM) interactions. Unlike the conventional spin configurations, such as helical or conical, that are usually found in chiral magnets, a magnetic skyrmion has a particle-like swirling-spin configuration characterized by a topological index called the skyrmion number [13,14] . The nontrivial topology of magnetic skyrmions results in a number of

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Section: Magnetic and Transport Measurementsmentioning

confidence: 99%

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

et al. 2016

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“…To calculate XMCD and XAS spectra, the electronic structure of Mn 3-x Ga was obtained using the full-potential linearized augmented plane-wave method 30,31 as implemented in the FLEUR code. 32 Spin-orbit coupling was included in the self-consistent calculations as described in Ref.…”

Section: Theorymentioning

confidence: 99%

Site-specific order and magnetism in tetragonal Mn3Ga thin films

et al. 2013

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Mn 3 Ga bulk material and thin films deposited on several different substrates have been investigated using x-ray and neutron diffraction, x-ray absorption spectroscopy, x-ray magnetic circular dichroism, and electronic structure calculations using density-functional theory with the aim of determining the atomic site occupancy, magnetic moments, and magnetic structure of this tetragonal D0 22 -structure compound. The Mn 3 Ga has close to ideal site occupancy, with Ga on 2a sites and Mn on 2b and 4d sites. The magnetic structure is basically ferrimagnetic, with the larger Mn moment of about 3 μ B on the 2b site, which is coordinated by 8 Mn 4d and 4 Ga, and the smaller one on the 4d site, which is coordinated by 4 Mn 2b, 4 Ga, and 4 Mn 4d. The Mn d-band occupancy is close to 5 on both sites, and the orbital moments are small, <0.2 μ B . The material nevertheless exhibits substantial uniaxial anisotropy, K u = 1.0 MJ m −3 , which originates from the 4d site. The 2b site has hard axis anisotropy, which together with an oscillatory exchange coupling from the first and second nearest neighbors, leads to a soft component of the magnetization in the c plane, coexisting with c-axis hysteresis loops exhibiting coercivity of up to 1.2 T, and magnetization in the range 110-220 kA m −1 at room temperature, depending on preparation conditions. Tetragonal Mn 2 Ga films behave similarly. Manganese is lost from both sites, but the films have substantially larger magnetization (480 kA m −1 ) and anisotropy constant (2.35 MJ m −3 ) than Mn 3 Ga.

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“…Ab initio calculations of the selective magnetic moments and magnetic anisotropy in (Co/Pt) multilayers have been carried out within the density functional theory approach using the full-potential linearized augmented plane-wave formalism [64][65][66][67] implemented with the FLEUR code. 68,69 To describe electronic exchange and correlation, we employed the functional proposed by Perdew, Burke, and Ernzehof 70 within the generalized-gradient approximation.…”

Section: Magnetic Moments and Perpendicular Magnetic Anisotropy: mentioning

confidence: 99%

Spin injection at remanence into III-V spin light-emitting diodes using (Co/Pt) ferromagnetic injectors

et al. 2012

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We have studied the perpendicular magnetic anisotropy of Co/Pt multilayers and the electron spin injection efficiency by optical spectroscopy from a [Co(0.6 nm)/Pt(1 nm)] 4 /Fe(0.3 nm)/MgO perpendicular tunnel spin injector grown on AlGaAs/GaAs semiconductor light-emitting diodes. We observe a 2.5% circular polarization at low temperature close to the magnetic remanence when the 0.3 nm Fe film of the ferromagnetic injector is sufficiently thin to maintain the magnetization out of plane. The acquired squared magnetization cycle is explained by the remaining interlayer exchange coupling existing between Fe and the (Co/Pt) multilayer through Pt or possible perpendicular magnetic anisotropy at the MgO/Fe interface. The corresponding spin polarization of the current is then estimated as 7%, measured by photoluminescence techniques, after the necessary uprenormalization, taking into account the electron spin-flip rate in the quantum well. In contrast, no circular polarization is observed when the thin Fe layer is removed and despite the rather high magnetic polarizability of the 5d 9 electronic open shell of Pt at the interface with MgO. This emphasizes the reduced size of tunneling branching of wave functions at the interface, of the order of the atomic plane unit.

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Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:O2molecule

Cited by 2,092 publications

References 18 publications

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

Site-specific order and magnetism in tetragonal Mn3Ga thin films

Spin injection at remanence into III-V spin light-emitting diodes using (Co/Pt) ferromagnetic injectors

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