Bonding Analysis of BiFeO₃ Substituted by Gd³⁺

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

Abstracts

EN

We present results of first-principles calculations for Bi₅GdFe₆O₁₈ compound in idealized the rhombohedral R3c structure for a variety of magnetic ordering. Within DFT+U approach it is found that the insulating ground state with the G-type antiferromagnetic arrangement of Fe sublattice gives a minimal total energy for BiFeO₃ substituted by magnetically active Gd³⁺. The Bi₅GdFe₆O₁₈ compound has nonzero total magnetic moment, which arises from antiparallel spin moments on Fe sites and reduced spin moment on Gd. Chemical bonding of the studied compound is analyzed using partial density of states, electron localization function and charge density distribution.

Keywords

EN

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

Discipline

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

• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 127
• Issue: 2
• Pages: 362-364

Dates

published

2015-02

Contributors

author

M. Pugaczowa-Michalska

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

author

J. Kaczkowski

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

References

• [1] H. Béa, M. Bibes, S. Cherifi, F. Nolthing, B. Warot-Fonrose, S. Fusil, G. Herranz, C. Deranlot, E. Jacquet, K. Bouzehouane, A. Barthélémy, Appl. Phys. Lett. 89, 242114 (2006), doi: 10.1063/1.2402204
• [2] L.W. Martin, Y.-H. Chu, Q. Zhan, R. Ramesh, Shu-Jen Han, S.X. Wang, M. Warusawithana, D.G. Schlom, Appl. Phys. Lett. 91 172513 (2007), doi: 10.1063/1.2801695
• [3] A.M. Kadomtseva, Yu.F. Popov, A.P. Pyatakov, G.P. Vorob'ev, A.K. Zvezdin, D. Viehland, Phase Transit. 79 1019 (2006), doi: 10.1080/01411590601067235
• [4] P. Uniyal, K.L. Yadav, Mater. Lett. 62 2858 (2008), doi: 10.1016/j.matlet.2008.01.103
• [5] V. Khomchenko, V. Shvartsman, P. Borisov, W. Kleemann, D. Kiselev, I. Bdikin, J. Vieira, A. Kholkin, Acta Mater. 57, 5137 (2009), doi: 10.1016/j.actamat.2009.07.013
• [5a] V. Khomchenko, V. Shvartsman, P. Borisov, W. Kleemann, D. Kiselev, I. Bdikin, J. Vieira, A. Kholkin, Appl. Phys. Lett. 93 262905 (2008), doi: 10.1063/1.3058708
• [6] G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996), doi: 10.1103/PhysRevB.54.11169
• [7] G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999), doi: 10.1103/PhysRevB.59.1758
• [8] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [9] 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
• [10] M. Pugaczowa-Michalska, J. Kaczkowski, A. Jezierski, Ferroelectrics 461, 85 (2014), doi: 10.1080/00150193.2014.889977
• [11] T. Higuchi, Y.-S. Lui, P. Yao, P.-A. Glans, J. Guo, C. Chang, A. Wu, W. Sakamoto, N. Itoh, T. Shimura, T. Yogo, T. Hattori, Phys. Rev. B 78, 085106 (2008), doi: 10.1103/PhysRevB.78.085106
• [12] A. Kokalj, Comput. Mater. Sci. 28, 155 (2003), doi: 10.1016/S0927-0256(03)00104-6
• [13] P. Ravindran, R. Vidya, A. Kjekshus, H. Fjelvåg, O. Eriksson, Phys. Rev. B 74, 224412 (2006), doi: 10.1103/PhysRevB.74.224412
• [14] A.D. Becke, K.E. Edgecombe, J. Phys. Chem. 92, 5397 (1990), doi: 10.1063/1.458517

Identifiers

DOI

10.12693/APhysPolA.127.362