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Title: Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr 1/3NbS 2

Abstract

The electronic structure of the chiral helimagnet Cr 1/3NbS 2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the NbS 2 layers but also cause significant modifications of the electronic structure of the host NbS 2 material. Specifically, the data provide evidence that a description of the electronic structure of Cr 1/3NbS 2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. In conclusion, the relevance of these results to the attainment of a correct description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3d magnetic elements is discussed.

Authors:
 [1];  [2];  [3];  [4];  [3];  [1];  [1];  [5];  [6];  [7];  [3];  [1];  [1];  [1];  [8];  [9];  [1]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  3. Institute of Materials Workshop (IOM), CNR Laboratory, Trieste (Italy)
  4. Institute of Materials Workshop (IOM), CNR Laboratory, Trieste (Italy); Elettra Sincrotrone Trieste, Basovizza (Italy)
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
  6. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
  7. Institute of Materials Workshop (IOM), CNR Laboratory, Trieste (Italy); International Centre for Theoretical Physics, Strada Costiera, Trieste (Italy)
  8. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  9. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1311264
Grant/Contract Number:
AC05-00OR22725; AC02-05CH1123; DMR-1151687; DMR-1410428; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 7; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Sirca, N., Mo, S. -K., Bondino, F., Pis, I., Nappini, S., Vilmercati, P., Yi, Jieyu, Gai, Zheng, Snijders, Paul C., Das, P. K., Vobornik, I., Ghimire, N. J., Koehler, Michael R., Sopkota, D., Parker, David S., Mandrus, D. G., and Mannella, Norman. Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr1/3NbS2. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.075141.
Sirca, N., Mo, S. -K., Bondino, F., Pis, I., Nappini, S., Vilmercati, P., Yi, Jieyu, Gai, Zheng, Snijders, Paul C., Das, P. K., Vobornik, I., Ghimire, N. J., Koehler, Michael R., Sopkota, D., Parker, David S., Mandrus, D. G., & Mannella, Norman. Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr1/3NbS2. United States. doi:10.1103/PhysRevB.94.075141.
Sirca, N., Mo, S. -K., Bondino, F., Pis, I., Nappini, S., Vilmercati, P., Yi, Jieyu, Gai, Zheng, Snijders, Paul C., Das, P. K., Vobornik, I., Ghimire, N. J., Koehler, Michael R., Sopkota, D., Parker, David S., Mandrus, D. G., and Mannella, Norman. 2016. "Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr1/3NbS2". United States. doi:10.1103/PhysRevB.94.075141. https://www.osti.gov/servlets/purl/1311264.
@article{osti_1311264,
title = {Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr1/3NbS2},
author = {Sirca, N. and Mo, S. -K. and Bondino, F. and Pis, I. and Nappini, S. and Vilmercati, P. and Yi, Jieyu and Gai, Zheng and Snijders, Paul C. and Das, P. K. and Vobornik, I. and Ghimire, N. J. and Koehler, Michael R. and Sopkota, D. and Parker, David S. and Mandrus, D. G. and Mannella, Norman},
abstractNote = {The electronic structure of the chiral helimagnet Cr1/3NbS2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the NbS2 layers but also cause significant modifications of the electronic structure of the host NbS2 material. Specifically, the data provide evidence that a description of the electronic structure of Cr1/3NbS2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. In conclusion, the relevance of these results to the attainment of a correct description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3d magnetic elements is discussed.},
doi = {10.1103/PhysRevB.94.075141},
journal = {Physical Review B},
number = 7,
volume = 94,
place = {United States},
year = 2016,
month = 8
}

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  • ©2016 American Physical Society. The electronic structure of the chiral helimagnet Cr1/3NbS2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the NbS2 layers but also cause significant modifications of the electronic structure of the host NbS2 material. In particular, the data provide evidence that a description of the electronic structure of Cr1/3NbS2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. The relevance of these results to the attainmentmore » of a correct description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3d magnetic elements is discussed.« less
  • We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX{sub 2} (M  =  Mo, W, Sn, Hf and X  =  S, Se, Te) based on 2H and 1T structures using fully relativistic first principles calculations based on density functional theory. We focus on the role of strain on the band structure and band alignment across the series of materials. We find that strain has a significant effect on the band gap; a biaxial strain of 1% decreases the band gap in the 2H structures, by as a much as 0.2  eV in MoS{sub 2} and WS{sub 2}, whilemore » increasing it for the 1T cases. These results indicate that strain is a powerful avenue to modulate their properties; for example, strain enables the formation of, otherwise impossible, broken gap heterostructures within the 2H class. These calculations provide insight and quantitative information for the rational development of heterostructures based on this class of materials accounting for the effect of strain.« less
  • Understanding the role of spin-orbit coupling (SOC) has been crucial for controlling magnetic anisotropy in magnetic multilayer films. It has been shown that electronic structure can be altered via interface SOC by varying the superlattice structure, resulting in spontaneous magnetization perpendicular or parallel to the plane. In lieu of magnetic thin films, we study the similarly anisotropic helimagnet Cr1/3NbS2 where the spin-polarization direction, controlled by the applied magnetic field, can modify the electronic structure. As a result, the direction of spin polarization can modulate the density of states and in turn affect the in-plane electrical conductivity. In Cr1/3NbS2, we foundmore » an enhancement of in-plane conductivity when the spin polarization is out-of-plane as compared to in-plane spin polarization. This is consistent with the increase in density of states near the Fermi energy at the same spin configuration, found from first-principles calculations. We also observe unusual field dependence of the Hall signal in the same temperature range. This is unlikely to originate from the noncollinear spin texture but rather further indicates strong dependence of electronic structure on spin orientation relative to the plane.« less