Exchange interactions in ɛ-Fe2O3: GGA + U calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00541642" target="_blank" >RIV/68378271:_____/21:00541642 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1088/1361-648X/abdb13" target="_blank" >https://doi.org/10.1088/1361-648X/abdb13</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/1361-648X/abdb13" target="_blank" >10.1088/1361-648X/abdb13</a>
Alternative languages
Result language
angličtina
Original language name
Exchange interactions in ɛ-Fe2O3: GGA + U calculations
Original language description
We have studied the origin of magnetic interaction in ɛ-Fe2O3 by ab-initio electronic structure calculations. The exchange integrals of the Heisenberg Hamiltonian have been calculated using the methods based on the density functional theory (DFT) employing generalized gradient approximation (GGA) with orbital dependent potential extension for 3d electrons of Fe (GGA + U method). The calculations confirm the ground antiferromagnetic (AFM) state with two Fe3+ sublattices oriented up (Fe2 and Fe3) and two Fe3+ sublattices oriented down (Fe1 and Fe4). The calculated exchange integrals, including also the intra-sublattice ones, are all of AFM type. Their strength weighted by the number of neighbors is larger between the Fe sublattices with opposite spins than between the sublattices with equal spin directions.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physics-Condensed Matter
ISSN
0953-8984
e-ISSN
1361-648X
Volume of the periodical
33
Issue of the periodical within the volume
15
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
155502
UT code for WoS article
000626432800001
EID of the result in the Scopus database
2-s2.0-85103583637