• Open Access

Absolute Binding Energies of Core Levels in Solids from First Principles

Taisuke Ozaki and Chi-Cheng Lee
Phys. Rev. Lett. 118, 026401 – Published 9 January 2017
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Abstract

A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in the framework of density functional theory. The spurious interaction of core holes between supercells is avoided by the exact Coulomb cutoff method, while the variational penalty functional enables us to treat multiple splittings due to chemical shift, spin-orbit coupling, and exchange interaction on equal footing, both of which are not accessible by previous methods. It is demonstrated that the absolute binding energies of core levels for both metals and insulators are calculated by the proposed method in a mean absolute (relative) error of 0.4 eV (0.16%) for eight cases compared to experimental values measured with x-ray photoemission spectroscopy within a generalized gradient approximation to the exchange-correlation functional.

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  • Received 19 July 2016

DOI:https://doi.org/10.1103/PhysRevLett.118.026401

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

© 2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Taisuke Ozaki and Chi-Cheng Lee

  • Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Japan

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Issue

Vol. 118, Iss. 2 — 13 January 2017

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