Dispersion in the mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory

Lindsay E. Roy; Tomasz Durakiewicz; Richard L. Martin; Juan E. Peralta; Gustavo E. Scuseria; Cliff G. Olson; John J. Joyce; Ela Guziewicz

doi:10.1002/jcc.21036

Dispersion in the mott insulator UO₂: A comparison of photoemission spectroscopy and screened hybrid density functional theory

Lindsay E. Roy, Tomasz Durakiewicz, Richard L. Martin, Juan E. Peralta, Gustavo E. Scuseria, Cliff G. Olson, John J. Joyce, Ela Guziewicz

Physics

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61 Scopus citations

Abstract

We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) and high-resolution photoemission (PES) measurement on a single crystal of UO₂. Angle-resolved photoemission data show a slight dispersion in the f-orbital derived bands in good agreement with the HSE band structure. The effect of spin-orbit coupling on the HSE band gap has also been calculated and found to be negligible.

Original language	English
Pages (from-to)	2288-2294
Number of pages	7
Journal	Journal of Computational Chemistry
Volume	29
Issue number	13
DOIs	https://doi.org/10.1002/jcc.21036
State	Published - Oct 2008

Keywords

Density functional theory
Hybrid DFT
PES spectroscopy
UO

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title = "Dispersion in the mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory",

abstract = "We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) and high-resolution photoemission (PES) measurement on a single crystal of UO2. Angle-resolved photoemission data show a slight dispersion in the f-orbital derived bands in good agreement with the HSE band structure. The effect of spin-orbit coupling on the HSE band gap has also been calculated and found to be negligible.",

keywords = "Density functional theory, Hybrid DFT, PES spectroscopy, UO",

author = "Roy, {Lindsay E.} and Tomasz Durakiewicz and Martin, {Richard L.} and Peralta, {Juan E.} and Scuseria, {Gustavo E.} and Olson, {Cliff G.} and Joyce, {John J.} and Ela Guziewicz",

year = "2008",

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T2 - A comparison of photoemission spectroscopy and screened hybrid density functional theory

AU - Roy, Lindsay E.

AU - Durakiewicz, Tomasz

AU - Martin, Richard L.

AU - Peralta, Juan E.

AU - Scuseria, Gustavo E.

AU - Olson, Cliff G.

AU - Joyce, John J.

AU - Guziewicz, Ela

PY - 2008/10

Y1 - 2008/10

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AB - We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) and high-resolution photoemission (PES) measurement on a single crystal of UO2. Angle-resolved photoemission data show a slight dispersion in the f-orbital derived bands in good agreement with the HSE band structure. The effect of spin-orbit coupling on the HSE band gap has also been calculated and found to be negligible.

KW - Density functional theory

KW - Hybrid DFT

KW - PES spectroscopy

KW - UO

UR - http://www.scopus.com/inward/record.url?scp=50149111549&partnerID=8YFLogxK

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JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 13

ER -

Dispersion in the mott insulator UO₂: A comparison of photoemission spectroscopy and screened hybrid density functional theory

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Keywords

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