Ground state properties of 3d metals from self-consistent GW approach
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.
- Publication Date:
- Report Number(s):
- BNL-114423-2017-JA
Journal ID: ISSN 0953-8984; R&D Project: PO015; KC0202030; TRN: US1800321
- Grant/Contract Number:
- SC0012704
- Type:
- 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
- Research Org:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; GW; FLAPW+LO; equilibrium volume; bulk modulus; transition metals
- OSTI Identifier:
- 1412662
Kutepov, Andrey L. Ground state properties of 3d metals from self-consistent GW approach. United States: N. p.,
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. 2017.
"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 = {2017},
month = {10}
}