Band structure, intercalation, and interlayer interactions of transition-metal dichalcogenides: Ti<span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">S</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> and LiTi<span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">S</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>

Cyrus Umrigar; D. E. Ellis; Ding-Sheng Wang; H. Krakauer; M. Posternak

doi:10.1103/PhysRevB.26.4935

Band structure, intercalation, and interlayer interactions of transition-metal dichalcogenides: Ti $S_{2}$ and LiTi $S_{2}$

Cyrus Umrigar, D. E. Ellis, Ding-Sheng Wang, H. Krakauer, and M. Posternak

Phys. Rev. B 26, 4935 – Published 1 November 1982

Abstract

The layered structure dichalcogenide Ti $S_{2}$ was studied in thin-film and bulk models, with the use of the self-consistent linearized augmented-plane-wave (LAPW) scheme. Band-structure calculations were performed on the single sandwich (S-Ti-S), the double sandwich ${(S - T i - S)}_{2}$ , and the bulk to reveal the strength and effect of interlayer interactions on the electronic structure. Comparisons are made with existing bulk band models. The fully intercalated LiTi $S_{2}$ compound was studied by the same LAPW methods. Changes in the electronic density of states and charge density induced by the alkali intercalate are described.

Received 7 December 1981

DOI:https://doi.org/10.1103/PhysRevB.26.4935

Authors & Affiliations

Cyrus Umrigar^*, D. E. Ellis, Ding-Sheng Wang^†, H. Krakauer^‡, and M. Posternak^§

Department of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60201

^*Present address: Materials Science Center and Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853.
^†Permanent address: Institute of Physics, Beijing, People's Republic of China.
^‡Present address: Physics Department, College of William and Mary, Williamsburg, Virginia 23185.
^§Present address: EPFL, Laboratoire de Physique Appliquée, CH-1003 Lausanne, Switzerland.

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Vol. 26, Iss. 9 — 1 November 1982

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