Electronic Structure and X-ray Magnetic Circular Dichroism in A-site ordered perovskite CaCo$_{3}$V$_{4}$O$

Issues » Volume 45, Issue 9

Electronic Structure and X-ray Magnetic Circular Dichroism in A-site ordered perovskite CaCo $_{3}$ V $_{4}$ O $_{12}$

D. V. Mazur $^{1}$ , L. V. Bekenov $^{1}$ , B. Kh. Zhuravlov $^{1}$ , S. V. Mokliak $^{1}$ , Yu. M. Kucherenko $^{1}$ , V. M. Antonov $^{1,2}$

$^{1}$ G. V. Kurdyumov Institute for Metal Physics, NAS of Ukraine, 36 Academician Vernadsky Blvd., UA-03142 Kyiv, Ukraine
$^{2}$ Max Planck Institute for Solid State Research, 1 Heisenbergstr Str, D-70569 Stuttgart, Germany

Received: 01.09.2023; final version - 22.09.2023. Download: PDF

We are studied the electronic and magnetic properties of the A-site ordered perovskite CaCo $_{3}$ V $_{4}$ O $_{12}$ within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations (GGA + $U$ ) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital method of band-structure calculation. The x-ray absorption spectra and x-ray magnetic circular dichroism at the Ca, Co, and V $K$ -edges are investigated theoretically. The effect of the electric quadrupole $E_{2}$ transitions and magnetic dipole $M_{1}$ transitions are analysed. The calculated results are in good agreement with experimental data.

Key words: electronic band structure, magnetic moment, GGA, x-ray absorption spectra, x-ray magnetic circular dichroism, double perovskites.

URL: https://mfint.imp.kiev.ua/en/abstract/v45/i09/1067.html

DOI: https://doi.org/10.15407/mfint.45.09.1067

PACS: 71.15.Mb, 71.20.Ps, 75.50.Ee, 78.20.Fm, 78.20.Ls, 78.70.Dm, 81.05.Zx

Citation: D. V. Mazur, L. V. Bekenov, B. Kh. Zhuravlov, S. V. Mokliak, Yu. M. Kucherenko, and V. M. Antonov, Electronic Structure and X-ray Magnetic Circular Dichroism in A-site ordered perovskite CaCo $_{3}$ V $_{4}$ O $_{12}$ , Metallofiz. Noveishie Tekhnol., 45, No. 9: 1067—1082 (2023)

REFERENCES

G. H. Jonker and J. H. van Santen, Physica, 16, Iss. 3: 337 (1950). Crossref
E. O. Wollan and W. C. Koehler, Phys. Rev., 100: 545 (1955).
J. B. Goodenough, Phys. Rev., 100, 564 (1955). Crossref
M. Mochizuki and M. Imada, New J. Phys., 6: 154 (2004). Crossref
M. Imada, A. Fujimori, and Y. Tokura, Rev. Mod. Phys., 70: 1039 (1998). Crossref
A. M. Glazer, Acta Cryst. B, 28: 3384 (1972). Crossref
C. J. Howard and H. T. Stokes, Acta Cryst. B, 54: 782 (1998). Crossref
H. W. Eng, P. W. Barnes, B. M. Auer, and P. M. Woodward, J. Solid State Chem., 175: 94 (2003). Crossref
Beom Hyun Kim and B. I. Min, Phys. Rev. B, 80: 064416 (2009).
A. Deschanvres, B. Raveau, and F. Tollemer, Bull. Soc. Chim. Fr., 11: 4077 (1967) (in French).
M. Marezio, P. D. Dernier, J. Chenavas, and J. C. Joubert, J. Solid State Chem., 6: 16 (1973). Crossref
C. C. Homes, T. Vogt, S. M. Shapiro, S. Wakimoto, and A. P. Ramirez, Science, 293: 673 (2001). Crossref
Y. W. Long, N. Hayashi, T. Saito, M. Azuma, S. Muranaka, and Y. Shimakawa, Nature, 458: 60 (2009). Crossref
R. D. Johnson, L. C. Chapon, D. D. Khalyavin, P. Manuel, P. G. Radaelli, and C. Martin, Phys. Rev. Lett., 108: 067201 (2012). Crossref
Y Shimakawa, Inorg. Chem., 47: 8562 (2008). Crossref
H. Shiraki, T. Saito, M. Azuma, and Y. Shimakawa, J. Phys. Soc. Jpn., 77: 064705 (2008). Crossref
S. V. Ovsyannikov, E. Bykova, A. Pakhomova, D. P. Kozlenko, M. Bykov, S. E. Kichanov, N. V. Morozova, I. V. Korobeinikov, F. Wilhelm, A. Rogalev, A. A. Tsirlin, A. V. Kurnosov, Y. G. Zainulin, N. I. Kadyrova, A. P. Tyutyunnik, and L. Dubrovinsky, Inorg. Chem., 56: 6251 (2017). Crossref
C. T. G. Petit, R. Lan, P. I. Cowin, J. T. S. Irvine, and S. Tao, J. Mater. Chem., 21: 525 (2011). Crossref
S. V. Ovsyannikov, Y. G. Zainulin, N. I. Kadyrova, A. P. Tyutyunnik, A. S. Semenova, D. Kasinathan, A. A. Tsirlin, N. Miyajima, and A. E. Karkin, Inorg. Chem., 52: 11703 (2013). Crossref
V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B, 44: 943 (1991). Crossref
G. Y. Guo, H. Ebert, W. M. Temmerman, and P. J. Durham, Phys. Rev. B, 50: 3861 (1994). Crossref
V. Antonov, B. Harmon, and A. Yaresko, Electronic Structure and Magneto-Optical Properties of Solids (Dordrecht: Springer: 2004).
E. Arola, M. Horne, P. Strange, H. Winter, Z. Szotek, and W. M. Temmerman, Phys. Rev. B, 70: 235127 (2004). Crossref
H. B. Rhee and W. E. Pickett, Phys. Rev. B, 90: 205119 (2014).
I. Leonov, A. N. Yaresko, V. N. Antonov, U. Schwingenschlögl, V. Eyert, and V. I. Anisimov, J. Phys.: Condens. Matter, 18: 10955 (2006). Crossref
V. N. Antonov, B. N. Harmon, A. N. Yaresko, and A. P. Shpak, Phys. Rev. B, 75: 184422 (2007). Crossref
V. N. Antonov, A. N. Yaresko, and O. Jepsen, Phys. Rev. B, 81: 075209 (2010). Crossref
B. J. Ruck, H. J. Trodahl, J. H. Richter, J. C. Cezar, F. Wilhelm, A. Rogalev, V. N. Antonov, Binh Do Le, and C. Meyer, Phys. Rev. B, 83: 174404 (2011).
O. Krogh Andersen, Phys. Rev. B, 12: 3060 (1975). Crossref
V. V. Nemoshkalenko, A. E. Krasovskii, V. N. Antonov, Vl. N. Antonov, U. Fleck, H. Wonn, and P. Ziesche, Phys. status solidi (b), 120: 283 (1983). Crossref
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77: 3865 (1996). Crossref
P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B, 49: 16223 (1994). Crossref
A. N. Yaresko, V. N. Antonov, and P. Fulde, Phys. Rev. B, 67: 155103 (2003).
J. L. Campbell and Tibor Papp, At. Data Nucl. Data Tables, 77: 1 (2001). Crossref
H. Ebert, J. Phys.: Condens. Matter, 1: 9111 (1989). Crossref