Phase transitions in FeBO3 under pressure: DFT + DMFT study
Publication type: Journal Article
Publication date: 2017-09-01
scimago Q3
wos Q3
SJR: 0.312
CiteScore: 2.3
Impact factor: 1.3
ISSN: 00213640, 10906487
Physics and Astronomy (miscellaneous)
Abstract
We present a theoretical study of spectral, magnetic, and structural properties of the iron borate FeBO3. Within the DFT + DMFT method combining density functional theory with dynamical mean-field theory FeBO3 was investigated under pressures up to 70 GPa at 300 K. We found that FeBO3 is an insulator with a gap of 2.0 eV with antiferromagnetic ordering at ambient pressure in agreement with experiments. In our calculations, we showed that Fe ions in FeBO3 undergo a high-spin to low-spin transition under pressure with change from antiferromagnetic to paramagnetic state, and demonstrate that the spin and magnetic transitions occur simultaneously with an isostructural transition at 50.4 GPa with the volume collapse of 13%.
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Dyachenko A. A. et al. Phase transitions in FeBO3 under pressure: DFT + DMFT study // JETP Letters. 2017. Vol. 106. No. 5. pp. 317-323.
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Dyachenko A. A., Shorikov A. O., Anisimov V. Phase transitions in FeBO3 under pressure: DFT + DMFT study // JETP Letters. 2017. Vol. 106. No. 5. pp. 317-323.
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RIS
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TY - JOUR
DO - 10.1134/s0021364017170015
UR - https://doi.org/10.1134/s0021364017170015
TI - Phase transitions in FeBO3 under pressure: DFT + DMFT study
T2 - JETP Letters
AU - Dyachenko, A A
AU - Shorikov, A. O.
AU - Anisimov, V.I.
PY - 2017
DA - 2017/09/01
PB - Pleiades Publishing
SP - 317-323
IS - 5
VL - 106
SN - 0021-3640
SN - 1090-6487
ER -
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@article{2017_Dyachenko,
author = {A A Dyachenko and A. O. Shorikov and V.I. Anisimov},
title = {Phase transitions in FeBO3 under pressure: DFT + DMFT study},
journal = {JETP Letters},
year = {2017},
volume = {106},
publisher = {Pleiades Publishing},
month = {sep},
url = {https://doi.org/10.1134/s0021364017170015},
number = {5},
pages = {317--323},
doi = {10.1134/s0021364017170015}
}
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MLA
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Dyachenko, A. A., et al. “Phase transitions in FeBO3 under pressure: DFT + DMFT study.” JETP Letters, vol. 106, no. 5, Sep. 2017, pp. 317-323. https://doi.org/10.1134/s0021364017170015.
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