Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO3 (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

• Autorzy: Moulay N. , Ameri M. , Azaz Y. , Zenati A. , Al-Douri Y. , Ameri I.

Identyfikatory

DOI

10.1515/msp-2015-0047

• Języki publikacji: EN

Abstrakty

EN

The full potential linear-muffin-tin-orbital method within the spin local density approximation has been used to study the structural, electronic, magnetic and thermodynamic properties of three multiferroic compounds of XFeO3 type. Large values of bulk modulus for these compounds have been obtained, which demonstrates their hardness. The calculated total and partial density of states of these compounds shows a complex of strong hybridized 3d and 4d states at Fermi level. The two degenerate levels e(g) and t(2g) clearly demonstrate the origin of this complex. We have also investigated the effect of pressure, from 0 GPa to 55 GPa, on the magnetic moment per atom and the exchange of magnetic energy between the ferromagnetic and antiferromagnetic states. For more detailed knowledge, we have calculated the thermodynamic properties, and determined heat capacity, Debye temperature, bulk modulus and enthropy at different temperatures and pressures for the three multiferroic compounds. This is the first predictive calculation of all these properties.

Słowa kluczowe

EN

ab initio; structural properties; electronic properties; magnetic properties; thermodynamic properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2015
• Tom: Vol. 33, No. 2
• Strony: 402--413
• Opis fizyczny: Bibliogr. 29 poz., rys., tab.

Twórcy

autor

Moulay N.

• Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Ameri M.

• Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Azaz Y.

• Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Zenati A.

• Laboratory of Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Al-Douri Y.

• Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia

autor

Ameri I.

• Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

Bibliografia

• [1] RAMESH R., SPALDIN N.A., Nat. Mater., 6 (2007), 21.
• [2] WANG K.F., LIU J.M., REN. Z.F, Adv.Phys., 58 (2009), 321.
• [3] EERENSTEIN W., WIORA M., PRIETO J.L., SCOTT J.F., MATHUR N.D., Nat. Mater., 6 (2007), 348.
• [4] SPALDIN N.A., CHEONG S.W., RAMESH R., Phys.Today, 63 (2010), 38.
• [5] PICOZZI S., YAMAUCHI K., SANYAL B., SERGIENKO I.A., DAGOTTO E., Phys. Rev. Lett., 99 (2007), 227201.
• [6] RONDINELLI J.M., STENGEL M., SPALDIN N.A., Nat. Nanotechnol., 3 (2008), 46.
• [7] BAETTIG P., SPALDIN N.A., Appl. Phys. Lett., 86 (2005), 012505.
• [8] FENG H., LIU F., Phys. Lett. A, 372 (2008), 1904.
• [9] TOKUNAGA Y., IGUCHI S., ARIMA T., TOKURA Y., Phys. Rev. Lett., 101 (2008), 097205.
• [10] FENNIE C.J., Phys. Rev. Lett., 100 (2008), 167203.
• [11] VARGA T., KUMAR A., VLAHOS E., DENEV S., PARK M., HONG S., SANEHIRA T., WANG Y., FENNIE C.J., STREIFFER S.K., KE X., SCHIFFER P., GOPALAN V., MITCHELL J.F., Phys. Rev. Lett., 103 (2009), 047601.
• [12] AIMI A., KATSUMATA T., MORI D., FU D., ITOH M., KYOMEN T., HIRAKI K., TAKAHASHI T., INAGUMA Y., Inorg. Chem., 50 (2011), 6392.
• [13] RACHED H., RACHED D., RABAH M., KHENATA R., RESHAK A.H., Physica B, 405 (2010) 3515.
• [14] SAVRASOV S.Y., Phys. Rev. B, 54 (1996), 16470.
• [15] SAVRASOV S., SAVRASOV D., Phys. Rev. B, 46 (1992), 12181.
• [16] HOHENBERG P., KOHN W., Phys. Rev. B, 136 (1964), 864.
• [17] KOHN W., SHAM L.J., Phys. Rev. A, 140 (1965), 1133.
• [18] PERDEW J.P., WANG Y., Phys. Rev. B, 46 (1992), 12947.
• [19] BLOCHL P., JEPSEN O., ANDERSEN O.K., Phys. Rev. B, 49 (1994), 16223.
• [20] BIRCH F., J. Geophys. Res., 83 (1978), 1257.
• [21] WOLLAN E.O., KOEHLER W.C., Phys. Rev., 100 (1955), 545.
• [22] BLANCO M.A., FRANCISCO E., LUA˜N A V., Comput. Phys. Commun., 158 (2004), 57.
• [23] BLANCO M.A., PENDAS A.M., FRANCISCO E., RECIO J.M., FRANCO R., J. Mol. Struct., 368 (1996), 245.
• [24] FLOREZ M., RECIO J.M., FRANCISCO E., BLANCO M.A., PENDAS A.M., Phys. Rev. B, 66 (2002), 144112.
• [25] FAHY S., CHANG K.J., LOUIS S.G., COHEN M.L., Phys. Rev. B, 35 (1989), 7840.
• [26] FRANCISCO E., RECIO J.M., BLANCO M.A., PENDAS A.M., J. Phys. Chem., 102 (1998), 1595.
• [27] FRANCISCO E., BLANCO M.A., SANJURJO G., Phys. Rev. B, 63 (2001), 094107.
• [28] POIRIER J.P., Introduction to the Physics of the Earth’s Interior, Cambridge University Press, Oxford, 2000.
• [29] HILL R., Proc. R. Soc. A, 65 (1952), 349.