Electronic structure of bulk- and Na-intercalated TiS2 determined from a GGA+U study with the Hubbard terms obtained ab initio

Sánchez Noriega, Kefrén and Palacios Clemente, Pablo and Wahnón Benarroch, Perla (2008). Electronic structure of bulk- and Na-intercalated TiS2 determined from a GGA+U study with the Hubbard terms obtained ab initio. "Physical Review B", v. 78 (n. 23); pp.. ISSN 1098-0121. https://doi.org/10.1103/PhysRevB.78.235121.

Description

Title: Electronic structure of bulk- and Na-intercalated TiS2 determined from a GGA+U study with the Hubbard terms obtained ab initio
Author/s:
  • Sánchez Noriega, Kefrén
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
Item Type: Article
Título de Revista/Publicación: Physical Review B
Date: 2008
ISSN: 1098-0121
Volume: 78
Subjects:
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

A theoretical study on the electronic structure of titanium sulfide compounds TiS2 intercalated with Na is presented using generalized gradient approximation (GGA)+U calculations. Na-intercalated TiS2 compounds are well-known materials in the field of battery systems. The atomic structure of available experimental ultraviolet photoemission spectroscopy (UPS) data is discussed and modeled on a Na3Ti12S24 unit cell. The on-site effective correlation term U is determined from first principles following a linear-response method for the Ti 3d electrons of this compound and the corresponding host TiS2. Valence electronic structures obtained from subsequent GGA+U calculations are compared to experimental UPS available data and to standard GGA results for both compounds. The improvement achieved with the ab initio GGA+U method and the agreement with the experimental spectra are discussed.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainMAT2006-10618CALIBANDUnspecifiedNuevos materiales fotovoltaicos de banda intermedia basados en calcogenuros

More information

Item ID: 62362
DC Identifier: http://oa.upm.es/62362/
OAI Identifier: oai:oa.upm.es:62362
DOI: 10.1103/PhysRevB.78.235121
Official URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.235121
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 25 Mar 2020 09:28
Last Modified: 25 Mar 2020 09:28
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