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Title: Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo

Abstract

Here, we present a many-body diffusion quantum Monte Carlo (DMC) study on the ground- and excited state properties of crystalline CoO polymorphs. To our knowledge, DMC is the only electronic structure method available to provide correct energetic ordering within experimental error bars between the three CoO polymorphs: rocksalt, wurtzite, and zinc blende. We compare these results to density functional theory (DFT) using state-of-the-art functionals such as SCAN. For the structural properties, such as the lattice parameters and bulk moduli, our results are comparable to HSE and SCAN. Using DMC, we calculated the indirect and direct optical gaps as 3.8(2) and 5.2(2) eV. Our indirect optical gap compares well with the conductivity measurements of 3.6(5) eV and GW calculations with 3.4 eV. Similarly, we obtained the DMC indirect and direct quasiparticle gaps as 3.9(2) and 5.5(2) eV. DMC direct quasiparticle gaps compare well with the direct band gap of 5.53 eV obtained from ellipsometry studies.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1488708
Alternate Identifier(s):
OSTI ID: 1478554
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 15; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Saritas, Kayahan, Krogel, Jaron T., and Reboredo, Fernando A. Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.98.155130.
Saritas, Kayahan, Krogel, Jaron T., & Reboredo, Fernando A. Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo. United States. doi:10.1103/PhysRevB.98.155130.
Saritas, Kayahan, Krogel, Jaron T., and Reboredo, Fernando A. Mon . "Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo". United States. doi:10.1103/PhysRevB.98.155130. https://www.osti.gov/servlets/purl/1488708.
@article{osti_1488708,
title = {Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo},
author = {Saritas, Kayahan and Krogel, Jaron T. and Reboredo, Fernando A.},
abstractNote = {Here, we present a many-body diffusion quantum Monte Carlo (DMC) study on the ground- and excited state properties of crystalline CoO polymorphs. To our knowledge, DMC is the only electronic structure method available to provide correct energetic ordering within experimental error bars between the three CoO polymorphs: rocksalt, wurtzite, and zinc blende. We compare these results to density functional theory (DFT) using state-of-the-art functionals such as SCAN. For the structural properties, such as the lattice parameters and bulk moduli, our results are comparable to HSE and SCAN. Using DMC, we calculated the indirect and direct optical gaps as 3.8(2) and 5.2(2) eV. Our indirect optical gap compares well with the conductivity measurements of 3.6(5) eV and GW calculations with 3.4 eV. Similarly, we obtained the DMC indirect and direct quasiparticle gaps as 3.9(2) and 5.5(2) eV. DMC direct quasiparticle gaps compare well with the direct band gap of 5.53 eV obtained from ellipsometry studies.},
doi = {10.1103/PhysRevB.98.155130},
journal = {Physical Review B},
issn = {2469-9950},
number = 15,
volume = 98,
place = {United States},
year = {2018},
month = {10}
}

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