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Title: Insights and challenges of applying the GW method to transition metal oxides

Journal Article · · Journal of Physics. Condensed Matter
 [1];  [2];  [1]
  1. Robert Bosch LLC, Cambridge, MA (United States)
  2. Seoul National Univ. (Korea)
+ Show Author Affiliations

The ab initio GW approach is considered as the most accurate approach for calculating the band gaps of semiconductors and insulators. However, its application to transition metal oxides (TMOs) has been hindered by the failure of traditional approximations developed for conventional semiconductors. In this work, we examine the effects of these approximations on the values of band gaps for ZnO, Cu2O, and TiO2. Specifically, we explore the origin of the differences between the two widely used plasmon-pole models. Based on the comparison of our results with the experimental data and previously published calculations, we discuss which approximations are suitable for TMOs and why.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); GMZ Energy, Inc., Waltham, MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC); National Science Foundation (NSF)
Grant/Contract Number:
AC05-00OR22725; EE0004840
OSTI ID:
1565352
Journal Information:
Journal of Physics. Condensed Matter, Vol. 26, Issue 47; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (9)

FIG. 1(p. 3)figure FIG. 1
TABLE I(p. 3)table TABLE I
TABLE II(p. 3)table TABLE II
TABLE III(p. 3)table TABLE III
FIG. 2(p. 4)figure FIG. 2
TABLE IV(p. 5)table TABLE IV
TABLE V(p. 5)table TABLE V
TABLE VI(p. 5)table TABLE VI
FIG. 3(p. 6)figure FIG. 3

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