Orthorhombic Phase of La_{0.5}Bi_{0.5}NiO₃ Studied by First Principles

• Authors: J. Kaczkowski , M. Pugaczowa-Michalska , A. Jezierski
• Languages of publication: EN

Abstracts

EN

The aim of presented first principles study of La_{0.5}Bi_{0.5}NiO₃ is to investigate electronic structure of orthorhombic phase Pbnm. The calculations show that metallicity and magnetism of the system are strongly related with hybridization between Ni 3d and O 2p. To improve the quality of the electronic structure description of the system, especially the treatment of correlation for the Ni 3d, we employ GGA, LDA, and GGA+U, LDA+U. The LSDA results give good agreement with experiment. Thus, the screening effects originating from the hybridized Ni 3d and O 2p electrons are sufficiently strong that they reduce the electronic correlations in the La_{0.5}Bi_{0.5}NiO₃, making it a weakly correlated metal.

Keywords

EN

71.15.Mb; 71.20.-b; 71.20.Nr; 77.84.Bw

Discipline

• 77.84.Bw: Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.
• 71.20.-b: Electron density of states and band structure of crystalline solids
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.20.Nr: Semiconductor compounds

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2018
• Volume: 133
• Issue: 3
• Pages: 408-410

Dates

published

2018-03

Contributors

author

J. Kaczkowski

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

author

M. Pugaczowa-Michalska

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

author

A. Jezierski

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

References

• [1] G. Catalan, J.F. Scott, Adv. Mater. 21, 2463 (2009), doi: 10.1002/adma.200802849
• [2] K. Chybczyńska E. Markiewicz, M. Błaszyk, B. Hilczer, B. Andrzejewski, J. Alloys Compd. 671, 493 (2016), doi: 10.1016/j.jallcom.2016.02.104
• [3] M. Azuma, W-T. Chen, H. Seki, M. Czapski, O. Smirnova, K. Oka, M. Mizumaki, T. Watanuki, N. Ishimatsu, N. Kawamuta, S. Ishiwata, M.G. Tucker, Y. Shimakawa, P. Attfield, Nature Commun. 2, 347 (2011), doi: 10.1038/ncomms1361
• [4] M. Azuma, S. Carlsson, J. Rodgers, M.G. Tucker, M. Tsujimoto, S. Ishiwata, S. Isoda, Y. Shimakawa, M. Takano, J.P. Attfield, J. Am. Chem. Soc. 129, 14433 (2007), doi: 10.1021/ja074880u
• [5] J. Kaczkowski, Mater. Chem. Phys. 177, 405 (2016), doi: 10.1103/PhysRevB.80.233104
• [6] M. Mizumaki, N. Ishimatsu, N. Kawamura, M. Azuma, Y. Shimakawa, M. Takano, T. Uozumi, Phys. Rev. B 80, 233104 (2009), doi: 10.1103/PhysRevB.80.233104
• [7] J.A. McLeod, Z.V. Pchelkina, L.D. Finkelstein, E.Z. Kurmaev, R.G. Wilks, A. Moewes, I.V. Solovyev, A.A. Belik, E. Takayama-Muromachi, Phys. Rev. B 81, 144103 (2010), doi: 10.1103/PhysRevB.81.144103
• [8] S.J.E. Carlsson, M. Azuma, Y. Shimakawa, M. Takano, A. Hewat, J.P. Attfield, J. Solid State Chem. 181, 611 (2008), doi: 10.106/j.jssc.2007.12.037
• [9] S. Ishiwata, M. Azuma, M. Takano, E. Nishibori, M. Takata, M. Sakata, K. Kato, J. Mater. Chem. 12, 3733 (2002), doi: 10.1039/B206022A
• [10] S. Ishiwata, M. Azuma, M. Hanawa, Y. Moritomo, Y. Ohishi, K. Kato, M Tanaka, E. Nishibori, M. Sakata, I. Terasami, M. Takano, Phys. Rev. B 72, 045104 (2005), doi: 10.1103/PhysRevB.72.045104
• [11] H. Wadati, M. Takizawa, T.T. Tran, K. Tanaka, T. Mizokawa, A. Fujimori, A. Chikamatsu, H. Kumigashira, M. Oshima, S. Ishiwata, M. Azuma, M. Takana, Phys. Rev. B 72, 155103 (2005), doi: 10.1103/PhysRevB.72.155103
• [12] M. Pugaczowa-Michalska, J. Kaczkowski, Comput. Mater. Sci. 126, 407 (2017), doi: 10.1016/j.commatsci.2016.10.014
• [13] S. Ishiwata, M. Azuma, M. Takano, E. Nishibori, M. Takata, M. Sakata, Physica B 329-333, 813 (2003), doi: 10.1016/S0921-4526(02)02585-1
• [14] P.E. Blöchl, Phys. Rev. B 50, 17853 (1994), doi: 10.1103/PhysRevB.50.17953
• [15] G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999), doi: 10.1103/PhysRevB.59.1758
• [16] G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996), doi: 10.1103/PhysRevB.54.11169
• [17] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [18] J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981), doi: 10.1103/PhysRevB.23.5048
• [19] S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Phys. Rev. B 57, 1505 (1998), doi: 10.1103/PhysRevB.57.1505

Identifiers

DOI

10.12693/APhysPolA.133.408