Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

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, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 47 Vol. 26; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

References (69)

First-principles DFT + G W study of oxygen vacancies in rutile TiO 2 journal February 2014
Energy Level Alignment of a Zinc(II) Tetraphenylporphyrin Dye Adsorbed onto TiO 2 (110) and ZnO(112̅0) Surfaces journal November 2009
All-electron GW calculation based on the LAPW method: Application to wurtzite ZnO journal September 2002
Rutile: Normal Probability Plot Analysis and Accurate Measurement of Crystal Structure journal October 1971
Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional G 0 W 0 Approach journal September 2010
Special points for Brillouin-zone integrations journal June 1976
Quasiparticle Electronic Structure of Copper in the GW Approximation journal December 2001
Exchange and Correlation Effects in Electronic Excitations of Cu 2 O journal December 2006
Electronic structure of II B − VI semiconductors in the GW approximation journal January 2005
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal June 2012
G 0 W 0 band gap of ZnO: Effects of plasmon-pole models journal December 2011
Norm-Conserving Pseudopotentials journal November 1979
Implementation and performance of the frequency-dependent G W method within the PAW framework journal July 2006
Dynamical aspects of correlation corrections in a covalent crystal journal February 1982
Quasiparticle and optical properties of rutile and anatase TiO 2 journal August 2010
Efficacious Form for Model Pseudopotentials journal May 1982
Ab-initio theory of semiconductor band structures: New developments and progress journal August 2009
Efficient G W calculations for SnO 2 , ZnO, and rubrene: The effective-energy technique journal February 2012
Quasiparticle GW calculations for solids, molecules, and two-dimensional materials journal June 2013
Quasiparticle self-consistent G W method: A basis for the independent-particle approximation journal October 2007
Coulomb-hole summations and energies for G W calculations with limited number of empty orbitals: A modified static remainder approach journal April 2013
Role of the plasmon-pole model in the G W approximation journal September 2013
Fully self-consistent GW self-energy of the electron gas journal January 1998
Self-consistent GW 0 results for the electron gas: Fixed screened potential W 0 within the random-phase approximation journal September 1996
Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal journal July 1980
Quasiparticle Self-Consistent G W Theory journal June 2006
High-throughput electronic band structure calculations: Challenges and tools journal August 2010
Valence-band ordering in ZnO journal July 1999
Quasiparticle band structure based on a generalized Kohn-Sham scheme journal September 2007
Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO journal November 2008
Nonlinear ionic pseudopotentials in spin-density-functional calculations journal August 1982
Predictive G W calculations using plane waves and pseudopotentials journal August 2014
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Inclusion of Vertex Corrections in the Self-Consistent Calculation of Quasiparticles in Metals journal November 2001
Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors journal September 2008
All-electron projector-augmented-wave GW approximation: Application to the electronic properties of semiconductors journal August 2000
LDA, GW, and exact-exchange Kohn-Sham scheme calculations of the electronic structure of sp semiconductors journal November 2001
Effect of self-consistency on quasiparticles in solids journal July 2006
Band structure and phase stability of the copper oxides Cu 2 O, CuO, and Cu 4 O 3 journal March 2013
Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids book January 1970
Accurate structure analysis with synchrotron radiation. The electron density in Al2O3 and Cu2O journal April 1990
Self-Consistent Calculations of Quasiparticle States in Metals and Semiconductors journal August 1998
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Self-consistent GW and higher-order calculations of electron states in metals journal September 1996
Effects of plasmon pole models on the G0W0 electronic structure of various oxides journal September 2012
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Self-energy operators and exchange-correlation potentials in semiconductors journal June 1988
Generalized Gradient Approximation Made Simple journal October 1996
Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules journal May 2012
Self-energy and excitonic effects in the electronic and optical properties of TiO 2 crystalline phases journal July 2010
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal October 1986
Quasiparticle Band Structure of CdS journal November 1995
Optimized pseudopotentials journal January 1990
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators journal September 1985
Optical Absorption of Cuprous Oxide journal January 1961
Metal-insulator transition in Kohn-Sham theory and quasiparticle theory journal March 1989
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
Accurate pseudopotential description of the GW bandstructure of ZnO journal September 2011
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron journal June 1986
Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide journal February 2011
Band-structure calculations for the 3 d transition metal oxides in G W journal February 2013
Self-consistent G W calculations for semiconductors and insulators journal June 2007
The GW method journal March 1998
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO journal September 2004
Evaluation of quasiparticle energies for semiconductors without inversion symmetry journal August 1989
Spectral representation analysis of dielectric screening in solids and molecules journal April 2013
Quasiparticle calculations of semicore states in Si, Ge, and CdS journal September 1997
Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH journal April 2003

Similar Records

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY