GGA U study on phase transition, optoelectronic and magnetic properties of AmO2 with spin-orbit coupling
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43927391" target="_blank" >RIV/49777513:23640/15:43927391 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1010/j.jmmm.2015.08.020" target="_blank" >http://dx.doi.org/10.1010/j.jmmm.2015.08.020</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1010/j.jmmm.2015.08.020" target="_blank" >10.1010/j.jmmm.2015.08.020</a>
Alternative languages
Result language
angličtina
Original language name
GGA U study on phase transition, optoelectronic and magnetic properties of AmO2 with spin-orbit coupling
Original language description
In this work, we have investigated the structural, phase transition, optoelectronic and magnetic properties of AmO2 using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The exchange-correlation potential was treated with the generalized gradient approximation (GGA).Moreover, the GGA+U approximation (where U denotes the Hubbard Coulomb energy U term) is employed to treat the f electrons properly.The structurally stable AmO2 compound is the Fm3m phase and at a pressure between 40 and 60 GPa underwent a phase transition to the Pnma phase. Our present calculations have considered ferromagnetic and simple antiferromagnetic ground states and the AF state is favored. However, the experimental situation suggests a complex magnetic structure, perhaps involving multi polar ordering. Our band structure calculation with GGA and GGA+U predicted the metallic behavior of AmO2; however, with the spin-orbit coupling (SOC) added to the Coulomb energy U term, s
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
—
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
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 Magnetism and Magnetic Materials
ISSN
0304-8853
e-ISSN
—
Volume of the periodical
396
Issue of the periodical within the volume
prosinec 2015
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
190-197
UT code for WoS article
000360652700030
EID of the result in the Scopus database
—