Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu sub(2)O

We show that a "one-shot" GW approach (denoted G sub(0)W sub(0)) can accurately calculate the photoemission/inverse-photoemission properties of Cu sub(2)O. As the results of any perturbative method are heavily dependent on the reference state, the appropriate reference Hamiltonian for G su...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-06, Vol.85 (23)
Main Authors: Isseroff, Leah Y, Carter, Emily A
Format: Article
Language:English
Subjects:
Band spectra
Condensed matter
Eigenvalues
Exchange
Mathematical analysis
Oxides
Photoemission
Wave functions
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Summary:We show that a "one-shot" GW approach (denoted G sub(0)W sub(0)) can accurately calculate the photoemission/inverse-photoemission properties of Cu sub(2)O. As the results of any perturbative method are heavily dependent on the reference state, the appropriate reference Hamiltonian for G sub(0)W sub(0) is identified by evaluating the performance of density-functional-theory-based input wave functions and eigenvalues generated with selected exchange-correlation functionals. It is shown that a reference Hamiltonian employing the hybrid Heyd-Scuseria-Ernzerhof functional used in conjunction with G sub(0)W sub(0) produces an accurate photoemission/inverse-photoemission band gap and photoemission spectrum whose character is then further analyzed. The physical origin of why a hybrid functional is required for the zeroth-order wave function is discussed, giving insight into the unique electronic structure of Cu sub(2)O in comparison to other transition-metal oxides.
ISSN:1098-0121
1550-235X