Ground state properties of 3d metals from self-consistent GW approach

Kutepov, Andrey L.

doi:10.1088/1361-648X/aa91b6

Title: Ground state properties of 3d metals from self-consistent GW approach

Journal Article · Fri Oct 06 00:00:00 EDT 2017 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/aa91b6· OSTI ID:1412662

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States)

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S_WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the random phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

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

Grant/Contract Number:: SC0012704

OSTI ID:: 1412662

Report Number(s):: BNL-114423-2017-JA; R&D Project: PO015; KC0202030; TRN: US1800321

Journal Information:: Journal of Physics. Condensed Matter, Vol. 29, Issue 46; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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