Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Fe</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Co</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math>alloys

Steiner, Soner; Khmelevskyi, Sergii; Marsmann, Martijn; Kresse, Georg

doi:10.1103/physrevb.93.224425

Cited by 341 publications

(261 citation statements)

References 37 publications

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“…We mention here that studying magnetism and spin splitting in combination with SOC should ideally be treated on the basis of current density functional theory (CDFT) [52,53], where appropriate functionals are presently being developed [54,55]. The VASP code that was used in the present work treats the problem an approximate way, by incorporating relativistic effects by a scalar relativistic Hamiltonian with SOC in a perturbation treatment [56,57]. The GGA-PBE functional has been widely used for spin-splitting calculations, and it was shown that the magnitude of spin splitting in bulk WS 2 predicted by using the GGA-PBE functional matched perfectly with the result from experiment [58].…”

Section: Computational Detailsmentioning

confidence: 99%

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

Fang

Huis

2016

Phys. Rev. B

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The spin-orbit coupling (SOC) effect has been known to be profound in monolayer pristine transition metal dichalcogenides (TMDs). Here we show that point defects, which are omnipresent in the TMD membranes, exhibit even stronger SOC effects and change the physics of the host materials drastically. In this article we chose the representative monolayer WS 2 slabs from the TMD family together with seven typical types of point defects including monovacancies, interstitials, and antisites. We calculated the formation energies of these defects, and studied the effect of spin-orbit coupling (SOC) on the corresponding defect states. We found that the S monovacancy (V S ) and S interstitial (adatom) have the lowest formation energies. In the case of V S and both of the W S and W S2 antisites, the defect states exhibit strong splitting up to 296 meV when SOC is considered. Depending on the relative position of the defect state with respect to the conduction band minimum (CBM), the hybrid functional HSE will either increase the splitting by up to 60 meV (far from CBM), or decrease the splitting by up to 57 meV (close to CBM). Furthermore, we found that both the W S and W S2 antisites possess a magnetic moment of 2 μ B localized at the antisite W atom and the neighboring W atoms. The dependence of SOC on the orientation of the magnetic moment for the W S and W S2 antisites is discussed. All these findings provide insights in the defect behavior under SOC and point to possibilities for spintronics applications for TMDs.

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Section: Computational Detailsmentioning

confidence: 99%

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

Fang

Huis

2016

Phys. Rev. B

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“…The total enthalpy is calculated as H = E + P V , where E is the total energy, P is the external pressure, and V is the system volume. The noncollinear spin-polarization and spin-orbit coupling (SOC) interaction [26] are included in some calculations for LaCrSb 3 at ambient pressure where noted. All other calculations are collinear spin-polarized without spin-orbit coupling except where it is clearly indicated.…”

Section: Computational and Experimental Methodsmentioning

confidence: 99%

Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

et al. 2018

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In this paper, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe3 and LaCrSb3 compounds. The magnetic, electronic, elastic, and mechanical properties of LaCrGe3 and LaCrSb3 at ambient condition are studied by first-principles density-functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe3 and LaCrSb3 are also investigated. The ferromagnetism in LaCrGe3 is rather fragile, with a ferro-to paramagnetic transition at a relatively small pressure (around 7 GPa from our calculations, and 2 GPa in experiments). The key parameter controlling the magnetic properties of LaCrGe3 is found to be the proximity of the peak of Cr density of states to the Fermi level, a proximity that is strongly correlated with the distance between Cr atoms along the c axis, suggesting that there would be a simple way to suppress magnetism in systems with one-dimensional arrangement of magnetic atoms. By contrast, the ferromagnetism in LaCrSb3 is not fragile. Our theoretical results are consistent with our experimental results and demonstrate the feasibility of using first-principles calculations to aid experimental explorations in screening for materials with fragile magnetism. In this paper, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe 3 and LaCrSb 3 compounds. The magnetic, electronic, elastic, and mechanical properties of LaCrGe 3 and LaCrSb 3 at ambient condition are studied by first-principles density-functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe 3 and LaCrSb 3 are also investigated. The ferromagnetism in LaCrGe 3 is rather fragile, with a ferro-to paramagnetic transition at a relatively small pressure (around 7 GPa from our calculations, and 2 GPa in experiments). The key parameter controlling the magnetic properties of LaCrGe 3 is found to be the proximity of the peak of Cr density of states to the Fermi level, a proximity that is strongly correlated with the distance between Cr atoms along the c axis, suggesting that there would be a simple way to suppress magnetism in systems with one-dimensional arrangement of magnetic atoms. By contrast, the ferromagnetism in LaCrSb 3 is not fragile. Our theoretical results are consistent with our experimental results and demonstrate the feasibility of using first-principles calculations to aid experimental explorations in screening for materials with fragile magnetism. Disciplines Condensed Matter Physics | Materials Science and Engineering | Physics

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“…The uranium (6s 2 , 7s 2 , 6p 6 , 6d 2 5f 2 ), neptunium (6s 2 , 7s 2 , 6p 6 , 6d 2 5f 3 ), and oxygen (2s 2 , 2p 4 ) valence electrons are implicitly considered, as are the SOI 13 and contributions to noncollinear magnetic wave-vectors. The cut-off energy and k-point grid for each calculation have been 7 validated in our previous work 32 and the conjugate gradient algorithm has been used to evaluate the ionic forces.…”

Section: Calculation Detailsmentioning

confidence: 99%

“…Therefore, low-spin coupling is initially considered, with the crystal field as a perturbation. The spin-orbit interaction (SOI) 13 generates j = 7/2 and j = 5/2 electronic levels, whereby the degeneracy of the levels is further broken by the crystal field. The interpretation of the magnetic structure by CF theory is only valid for the one-electron case, 14, 15 whereas the magnetic structure of the AnO2 involves the complex interplay of spinlattice, magneto-elastic, super-exchange, multipolar and cooperative Jahn-Teller interactions.…”

Section: Introductionmentioning

confidence: 99%

“…47,48 In the majority of cases, due to the computational expense of modelling these systems, AnO2 studies have been restricted to discussions of collinear 1k magnetic order due to the computational expense of the systems. 9,33,41,[48][49][50][51][52][53][54][55][56][57][58][59][60] In addition, although the importance of spin-orbit interactions (SOI) 13 for the treatment of the actinide elements has been highlighted in numerous investigations, 32,47 few consider SOI effects in their fully relativistic studies. 33,45,47,[58][59][60][61] The magnetic structure of UO2 displays interesting characteristics.…”

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confidence: 99%

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Magnetic Structure of UO2 and NpO2 by First-Principle Methods

Pegg¹,

Shields²,

Storr³

et al. 2018

Preprint

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The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide nuclei. To establish the magnetic groundstate, we have employed high-accuracy computational methods to systematically probe different magnetic structures. A transverse 1k antiferromagnetic ground-state with Fmmm (No. 69) crystal symmetry has been established for UO2, whereas a ferromagnetic (111) ground-state with R3 ̅ m (No. 166) has been established for NpO2. This has a profound impact on future computational investigations. Band structure calculations have been performed to analyse these results.

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Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disorderedFe1−xCoxalloys

Cited by 341 publications

References 37 publications

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

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