Electronic, magnetic, and transport properties of Fe-intercalated<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>2</mml:mn><mml:mrow><mml:mi>H</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>TaS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>studied by means of the KKR-CPA method

Mankovsky, S.; Chadova, Kristina; Ködderitzsch, D.; Minář, J.; Ebert, H.; Bensch, Wolfgang

doi:10.1103/physrevb.92.144413

Cited by 13 publications

(11 citation statements)

References 39 publications

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“…We used this band structure to assign all of the optical excitations in these materials. Where comparable, our findings are in good agreement with prior work 13,33,34 . In our analysis of 2H-TaS 2 , there exist two distinct Ta-derived bands crossing the Fermi level [ Fig.…”

Section: Methodssupporting

confidence: 93%

“…The pattern of Fe centers is responsible for the non-centrosymmetric, chiral space group of the x=1/3 system 10 . Intercalation suppresses the charge density wave transitions 13 , and magnetic transitions arise at 160 and 35 K for the x=1/4 and 1/3 materials, respectively 10,14,15 . Large magnetoresistances and high coercivities have been reported as well 16 .…”

Section: Introductionmentioning

confidence: 99%

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Electronic chirality in the metallic ferromagnet Fe1/3TaS2

et al. 2017

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We bring together optical spectroscopy and first principles calculations to reveal the electronic properties of the chiral ferromagnet Fe 1/3 TaS2. Signatures of chirality are superimposed upon a complex free carrier response that emanates from both Ta and Fe bands. These include a honeycomb charge density pattern in the Fe layer and a hole → electron pocket crossover at the K-point, low energy excitations between spin split bands that cross the Fermi surface, and clustered rather than well-separated on-site and charge transfer excitations. These findings advance the understanding of intercalation and symmetry breaking on the fundamental excitations in metallic chalcogenides.

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Section: Methodssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Electronic chirality in the metallic ferromagnet Fe1/3TaS2

et al. 2017

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“…This can presumably be attributed to the approximation used for the exchange-correlation functional. In the present work the LSDA was used, while use of the LSDA+U scheme could be more suitable to get better agreement with the experiment, as for example in the case of MCA calculated for Fe 1/4 TaS 2 system [29]. In the case of Mn 1/3 NbS 2 no direct observations of the helimagnetic structure have been reported, although, the transition to such a state has been observed [11].…”

Section: B Electronic Structurementioning

confidence: 90%

Electronic and magnetic properties of 2H−NbS2 intercalated by 3d transition metals

Mankovsky¹,

Polesya²,

Ebert³

et al. 2016

Phys. Rev. B

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The electronic structure and magnetic properties of the 2H-NbS2 compound intercalated by Cr, Mn and Fe, have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The calculations demonstrate easy plane magneto-crystalline anisotropy (MCA) of Cr 1/3 NbS2 monotonously decreasing towards the Curie temperature in line with the experimental results. The modification of the electronic structure results in a change of the easy axis from in-plane to outof-plane. It is shown, that for Cr 1/3 NbS2 and Mn 1/3 NbS2 the in-plane MCA and DzyaloshinskiiMoriya interactions results in a helimagnetic structure along the hexagonal c axis, following the experimental observations. The negative exchange interactions in the Fe 1/3 NbS2 compound results in a non-collinear frustrated magnetic structure if the MCA is not taken into account. It is shown, however, that a strong MCA along the hexagonal c axis leads to a magnetic ordering referred to as an ordering of the third kind, which was observed experimentally.

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“…[ 19 ] Similarly, the KKR‐CPA method has been used to study the electronic, magnetic, and transport properties of the Fe‐intercalated bulk TaS 2 TMC alloys. [ 38 ] DFT calculations, on the other hand, have been widely used in studying the properties of 2D CCTMCAs such as band gaps and phase stability. During DFT calculation, models of random alloy and special quasi‐random structure (SQS) are proposed in order to simulate the disorder CCAs.…”

Section: Introductionmentioning

confidence: 99%

High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys

Wang

Liu

Basu

2020

Advcd Theory and Sims

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2D binary transition‐metal chalcogenides (TMCs) such as molybdenum disulfide exhibit excellent properties required for energy conversion applications. Alloying binary TMCs can form 2D compositionally complex TMC alloys (CCTMCAs) that possess remarkable properties from the constituent TMCs. High‐throughput workflow performing density functional theory (DFT) calculations based on the virtual crystal approximation (VCA) model (VCA‐DFT) is designed. The workflow is tested by predicting properties including in‐plane lattice constants, band gaps, effective masses, spin–orbit coupling, and band alignments of the Mo‐W‐S‐Se, Mo‐W‐S‐Te, and Mo‐W‐Se‐Te 2D CCTMCAs. The VCA‐DFT results are validated by computing the same properties using unit cells and supercells of selected compositions. The VCA‐DFT results of the abovementioned five properties are comparable to that of DFT calculations, with some inaccuracies in several properties of MoSTe and WSTe. Moreover, 2D CCTMCAs can form type II heterostructures as used in photovoltaics. Finally, Mo0.5W0.5SSe, Mo0.5W0.5STe, and Mo0.5W0.5SeTe 2D CCTMCAs are used to demonstrate the room‐temperature entropy‐stabilized alloys. They also exhibit high electrical conductivities at 300 K, promising for light adsorption devices. This work shows that the high‐throughput workflow using VCA‐DFT calculations provides a tradeoff between efficiency and accuracy, opening up opportunities in the computational design of other 2D CCTMCAs for various applications.

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Electronic, magnetic, and transport properties of Fe-intercalated2H−TaS2studied by means of the KKR-CPA method

Cited by 13 publications

References 39 publications

Electronic chirality in the metallic ferromagnet Fe1/3TaS2

Electronic chirality in the metallic ferromagnet Fe1/3TaS2

Electronic and magnetic properties of 2H−NbS2 intercalated by 3d transition metals

High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys

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