Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A.

doi:10.1063/1.4934262

Title: Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

Journal Article · Wed Oct 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4934262· OSTI ID:1329128

Mitra, Chandrima ^[1]; Krogel, Jaron T. ^[1];

^[1]; Reboredo, Fernando A. ^[1]

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

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To study defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. Lastly, these results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.

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

Sponsoring Organization:: DOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1329128

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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