The Electronic and Magnetic Properties οf UNiAs_2 Antiferromagnet

• Authors: M. Werwiński , A. Szajek , P. Leśniak , W. Malinowski
• Languages of publication: EN

Abstracts

EN

UNiAs_2 band structure has been calculated based on two full-potential methods: full potential linearized augmented plane wave implemented in WIEN2k code and full-potential local-orbital minimum-basis in FPLO code. Starting from the local (spin) density approximation (L(S)DA) we verified either the orbital polarization correction or the LSDA+U approach with the Coulomb repulsion energies U of 0-4 eV for the uranium 5f electrons. Calculated magnetic moments confirm antiferromagnetic ground state and collinear magnetic sequence. The best agreement with experimental results has been achieved by applying orbital polarization corrections, the magnetic moment on uranium amounts to 1.76 μ_{B} per U atom.

Keywords

EN

71.20.-j

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2010
• Volume: 118
• Issue: 2
• Pages: 413-416

Dates

published

2010-08

Contributors

author

M. Werwiński

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

A. Szajek

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

P. Leśniak

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

W. Malinowski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

References

• 1. Z. Żołnierek, D. Kaczorowski, R. Troć, J. Less Common Met. 121, 193 (1986)
• 2. J. Stępień-Damm, D. Kaczorowski, R. Troć, J. Less Common Met. 132, 15 (1987)
• 3. A. Murasik, P. Fischer, D. Kaczorowski, J. Phys., Condens. Matter 2, 3967 (1990)
• 4. D. Kaczorowski, H. Noël, M. Potel, J. Alloys Comp. 302, 1 (2000)
• 5. D. Kaczorowski, J. Alloys Comp. 186, 333 (1992)
• 6. D. Kaczorowski, R. Kruk, J.P. Sanchez, B. Malaman, F. Wastin, Phys. Rev. B 58, 9227 (1998)
• 7. P. Fischer, A. Murasik, D. Kaczorowski, R. Troć, Physica B 156, 829 (1989)
• 8. M. Werwiński, A. Szajek, Acta Phys. Pol. A 115, 244 (2009)
• 9. P. Blaha, et al., WIEN2k_7.3, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Karlheinz Schwarz, Techn. Universität Wien, Austria, 2007
• 10. FPLO code by K. Koepernik, H. Eschrig, Phys. Rev. B 59, 1743 (1999); http://www.fplo.de
• 11. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
• 12. V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyzyk, G.A. Sawatzky, Phys. Rev. B 48, 16929 (1993)
• 13. M.S.S. Brooks, Physica B 130, 6 (1985)
• 14. O. Eriksson, B. Johansson, M.S.S. Brooks, J. Phys. C 1, 4005 (1989)
• 15. M. Richter, K. Koepernik, H. Eschrig, in: 43rd Karpacz Winter School of Theoretical Physics, Lądek Zdrój (Poland) 2007, Ed. J. Jędrzejewski, World Sci., Singapore 2008, p. 271
• 16. P. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994)
• 17. J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)
• 18. O. Eriksson, M.S.S. Brooks, B. Johansson, Phys. Rev. B 41, 7311 (1990)
• 19. I. Opahle, K. Koepernik, H. Eschrig, Phys. Rev. B 60, 14035 (1999)

Identifiers

DOI

10.12693/APhysPolA.118.413