Search: onr:"swepub:oai:DiVA.org:kth-192730" >
Standard model of t...
Standard model of the rare earths analyzed from the Hubbard I approximation
-
- Locht, Inka L. M. (author)
- Uppsala universitet,Materialteori,Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands.
-
- Kvashnin, Yaroslav O. (author)
- Uppsala universitet,Materialteori
-
- Rodrigues, Debora C. M. (author)
- Uppsala universitet,Materialteori,Fed Univ Para, Fac Fis, Belem, Para, Brazil.
-
show more...
-
- Pereiro, Manuel (author)
- Uppsala universitet,Materialteori
-
- Bergman, Anders (author)
- Uppsala universitet,Materialteori,Fed Univ Para, Fac Fis, Belem, Para, Brazil.
-
- Bergqvist, Lars (author)
- KTH,Materialfysik, MF,SeRC - Swedish e-Science Research Centre,Royal Inst Technol KTH, Sch Informat & Commun Technol, Dept Mat & Nanophys, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, SeRC, SE-10044 Stockholm, Sweden.
-
- Lichtenstein, A. I. (author)
- Univ Hamburg, Inst Theoret Phys, D-20355 Hamburg, Germany.
-
- Katsnelson, M. I. (author)
- Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands.
-
- Delin, Anna (author)
- Uppsala universitet,KTH,Materialfysik, MF,SeRC - Swedish e-Science Research Centre,Uppsala University, Sweden,Materialteori,Royal Inst Technol KTH, Sch Informat & Commun Technol, Dept Mat & Nanophys, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, SeRC, SE-10044 Stockholm, Sweden.
-
Klautau, A. B. (author)
-
- Johansson, Börje (author)
- Uppsala universitet,KTH,Materialvetenskap,Uppsala University, Sweden,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.
-
- Di Marco, Igor (author)
- Uppsala universitet,Materialteori
-
- Eriksson, Olle (author)
- Uppsala universitet,Materialteori
-
show less...
-
(creator_code:org_t)
- American Physical Society, 2016
- 2016
- English.
-
In: PHYSICAL REVIEW B. - : American Physical Society. - 2469-9950. ; 94:8
- Related links:
-
https://urn.kb.se/re...
-
show more...
-
https://doi.org/10.1...
-
https://urn.kb.se/re...
-
show less...
Abstract
Subject headings
Close
- In this work we examine critically the electronic structure of the rare-earth elements by use of the so-called Hubbard I approximation. From the theoretical side all measured features of both occupied and unoccupied states are reproduced, without significant deviations between observations and theory. We also examine cohesive properties like the equilibrium volume and bulk modulus, where we find, in general, a good agreement between theory andmeasurements. In addition, we have reproduced the spin and orbital moments of these elements as they are reflected from measurements of the saturation moment. We have also employed the Hubbard I approximation to extract the interatomic exchange parameters of an effective spin Hamiltonian for the heavy rare earths. We show that the Hubbard I approximation gives results which are consistent with calculations where 4f electrons are treated as core states for Gd. The latter approach was also used to address the series of the heavy/late rare earths. Via Monte Carlo simulations we obtained ordering temperatures which reproduce measurements within about 20%. We have further illustrated the accuracy of these exchange parameters by comparing measured and calculated magnetic configurations for the heavy rare earths and the magnon dispersion for Gd. The Hubbard I approximation is compared to other theories of the electronic structure, and we argue that it is superior. We discuss the relevance of our results in general and how this makes it possible to treat the electronic structure of materials containing rare-earth elements, such as permanent magnets, magnetostrictive compounds, photovoltaics, optical fibers, topological insulators, and molecular magnets.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database
- By the author/editor
-
Locht, Inka L. M ...
-
Kvashnin, Yarosl ...
-
Rodrigues, Debor ...
-
Pereiro, Manuel
-
Bergman, Anders
-
Bergqvist, Lars
-
show more...
-
Lichtenstein, A. ...
-
Katsnelson, M. I ...
-
Delin, Anna
-
Klautau, A. B.
-
Johansson, Börje
-
Di Marco, Igor
-
Eriksson, Olle
-
show less...
- About the subject
-
- NATURAL SCIENCES
-
NATURAL SCIENCES
-
and Physical Science ...
-
and Condensed Matter ...
- Articles in the publication
-
PHYSICAL REVIEW ...
- By the university
-
Royal Institute of Technology
-
Uppsala University