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

Saritas, Kayahan; Krogel, Jaron T.; Reboredo, Fernando A.

doi:10.1103/PhysRevB.98.155130

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

Journal Article · Mon Oct 01 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.155130· OSTI ID:1488708

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1488708

Alternate ID(s):: OSTI ID: 1478554

Journal Information:: Physical Review B, Vol. 98, Issue 15; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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