calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO, and NiO
Abstract
Here, we report complex band structure (CBS) calculations for the four late transition metal monoxides MnO, FeO, CoO, and NiO in their paramagnetic phase. The CBS is obtained from density functional theory plus dynamical mean field theory (DMFT) calculations to take into account correlation effects. The so-called β parameters, governing the exponential decay of the transmission probability in the nonresonant tunneling regime of these oxides, are extracted from the CBS. Different model constructions are examined in the DMFT part of the calculation. The calculated β parameters provide theoretical estimation for the decay length in the evanescent channel, which would be useful for tunnel junction applications of these materials.
- Authors:
-
- Univ. of Florida, Gainesville, FL (United States)
- Eidgenoessische Technische Hochschule, Zurich (Switzerland)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Florida, Gainesville, FL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1577651
- Alternate Identifier(s):
- OSTI ID: 1546451
- Grant/Contract Number:
- FG02-02ER45995
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 100; Journal Issue: 3; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics
Citation Formats
Zhang, Long, Staar, Peter, Kozhevnikov, Anton, Wang, Yun-Peng, Trinastic, Jonathan, Schulthess, Thomas, and Cheng, Hai-Ping. DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO, and NiO. United States: N. p., 2019.
Web. doi:10.1103/physrevb.100.035104.
Zhang, Long, Staar, Peter, Kozhevnikov, Anton, Wang, Yun-Peng, Trinastic, Jonathan, Schulthess, Thomas, & Cheng, Hai-Ping. DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO, and NiO. United States. https://doi.org/10.1103/physrevb.100.035104
Zhang, Long, Staar, Peter, Kozhevnikov, Anton, Wang, Yun-Peng, Trinastic, Jonathan, Schulthess, Thomas, and Cheng, Hai-Ping. Mon .
"DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO, and NiO". United States. https://doi.org/10.1103/physrevb.100.035104. https://www.osti.gov/servlets/purl/1577651.
@article{osti_1577651,
title = {DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO, and NiO},
author = {Zhang, Long and Staar, Peter and Kozhevnikov, Anton and Wang, Yun-Peng and Trinastic, Jonathan and Schulthess, Thomas and Cheng, Hai-Ping},
abstractNote = {Here, we report complex band structure (CBS) calculations for the four late transition metal monoxides MnO, FeO, CoO, and NiO in their paramagnetic phase. The CBS is obtained from density functional theory plus dynamical mean field theory (DMFT) calculations to take into account correlation effects. The so-called β parameters, governing the exponential decay of the transmission probability in the nonresonant tunneling regime of these oxides, are extracted from the CBS. Different model constructions are examined in the DMFT part of the calculation. The calculated β parameters provide theoretical estimation for the decay length in the evanescent channel, which would be useful for tunnel junction applications of these materials.},
doi = {10.1103/physrevb.100.035104},
journal = {Physical Review B},
number = 3,
volume = 100,
place = {United States},
year = {Mon Jul 08 00:00:00 EDT 2019},
month = {Mon Jul 08 00:00:00 EDT 2019}
}
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