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

Abstract

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.

Authors:
ORCiD logo [1]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1412662
Report Number(s):
BNL-114423-2017-JA
Journal ID: ISSN 0953-8984; R&D Project: PO015; KC0202030; TRN: US1800321
Grant/Contract Number:  
SC0012704
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 29; Journal Issue: 46; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; GW; FLAPW+LO; equilibrium volume; bulk modulus; transition metals

Citation Formats

Kutepov, Andrey L. Ground state properties of 3d metals from self-consistent GW approach. United States: N. p., 2017. Web. doi:10.1088/1361-648X/aa91b6.
Kutepov, Andrey L. Ground state properties of 3d metals from self-consistent GW approach. United States. doi:10.1088/1361-648X/aa91b6.
Kutepov, Andrey L. Fri . "Ground state properties of 3d metals from self-consistent GW approach". United States. doi:10.1088/1361-648X/aa91b6. https://www.osti.gov/servlets/purl/1412662.
@article{osti_1412662,
title = {Ground state properties of 3d metals from self-consistent GW approach},
author = {Kutepov, Andrey L.},
abstractNote = {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 SWZ 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.},
doi = {10.1088/1361-648X/aa91b6},
journal = {Journal of Physics. Condensed Matter},
number = 46,
volume = 29,
place = {United States},
year = {Fri Oct 06 00:00:00 EDT 2017},
month = {Fri Oct 06 00:00:00 EDT 2017}
}

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