Crystal field parameters with Wannier functions: application to rare-earth aluminates
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F13%3A00396333" target="_blank" >RIV/68378271:_____/13:00396333 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1103/PhysRevB.87.205139" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.87.205139</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.87.205139" target="_blank" >10.1103/PhysRevB.87.205139</a>
Alternative languages
Result language
angličtina
Original language name
Crystal field parameters with Wannier functions: application to rare-earth aluminates
Original language description
A method to calculate the crystal field parameters is proposed and applied to trivalent rare-earth impurities in yttrium aluminate and to Tb3+ ion in TbAlO3. To determine crystal field parameters local Hamiltonian expressed in the basis of Wannier functions is expanded in a series of spherical tensor operators. Wannier functions are obtained by transforming the Bloch functions calculated using the density functional theory based program. The results show that the crystal field is continuously decreasingas the number of 4f electrons increases and that the hybridization of 4f states with the states of oxygen ligands is important. The method contains a single adjustable parameter characterizing the 4f-ligand charge transfer. Theory is confronted with experiment for Nd3+ and Er3+ ions in the YAlO3 matrix and for the Tb3+ ion in TbAlO3, and a good agreement within a few meV is found.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP204%2F11%2F0713" target="_blank" >GAP204/11/0713: Charge transfer between the transition metal and rare earth ions in perovskites</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review. B
ISSN
1098-0121
e-ISSN
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Volume of the periodical
87
Issue of the periodical within the volume
20
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
"205139-1"-"205139-7"
UT code for WoS article
000319730100004
EID of the result in the Scopus database
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