1. bookVolume 33 (2015): Issue 1 (March 2015)
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
access type Open Access

First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases

Published Online: 13 Mar 2015
Volume & Issue: Volume 33 (2015) - Issue 1 (March 2015)
Page range: 169 - 174
Received: 21 Aug 2014
Accepted: 30 Oct 2014
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
Abstract

First principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.

Keywords

[1] VAQUEIRO P., LÓPEZ-QUINTELAA M.A., RIVASA J., GRENECHEB J.M., J. Magn. Magn. Mater., 169 (1997), 56.10.1016/S0304-8853(96)00728-7Search in Google Scholar

[2] KIRANMALA L., REKHA M., NEELAM M., Mater. Sci.- Poland, 29 (2011), 184.10.2478/s13536-011-0029-1Search in Google Scholar

[3] IMAGAWA H., OHTA S., KIHIRA Y., ASAOKA T., Solid State Ionics, 262 (2014), 609.10.1016/j.ssi.2013.10.059Search in Google Scholar

[4] RODIC D., MITRIC M., TELLGREN R., RUNDLOF H., KREMENOVIC A., J. Magn. Magn. Mater., 191 (1999), 137.10.1016/S0304-8853(98)00317-5Search in Google Scholar

[5] BONNET M., DELAPALME A., FUESS H., THOMAS M., Acta Crystallogr. B, 31 (1975), 2233.10.1107/S0567740875007315Search in Google Scholar

[6] BOUZIANE K., YOUSIF A., WIDATALLAH M.H, AMIGHIAN J., J. Magn. Magn. Mater., 320 (2008), 2330.10.1016/j.jmmm.2008.04.163Search in Google Scholar

[7] ZHONG W., LING Y., RAO Y.Y., PENG R., LU Y.L., Solid State Ionics, 213 (2012), 140.10.1016/j.jpowsour.2012.03.080Search in Google Scholar

[8] JACOB K.T., RAJITHA G., Solid State Ionics, 224 (2012), 32.10.1016/j.ssi.2012.07.003Search in Google Scholar

[9] RANEESH B., REJEENA I., REHANA P.U., RADHAKRISHNAN P., SAHA A., KALARIKKAL N., Ceram. Int., 38 (2012), 1823.10.1016/j.ceramint.2011.10.005Search in Google Scholar

[10] AONO H., EBARA H., SENBA R., NAOHARA T., MAEHARA T., HIRAZAWA H., WATANABE Y., J. Magn. Magn. Mater., 324 (2012), 1985.10.1016/j.jmmm.2012.02.002Search in Google Scholar

[11] PRAVEENA K., SRINATH S., J. Magn. Magn. Mater., 349 (2014), 45.10.1016/j.jmmm.2013.08.035Search in Google Scholar

[12] AKHTARA M.N., KHAN M.A., AHMAD M., MURTAZA G., RAZA R., SHAUKAT S.F., ASIF M.H., NASIR N., ABBAS G., NAZIR M.S., RAZAG M.R., J. Magn. Magn. Mater., 324 (2012), 1985.Search in Google Scholar

[13] RANEESH B., SOUMYA H., PHILIP J., THOMAS S., NANDAKUMAR K., J. Alloy. Compd., 611 (2014), 381.10.1016/j.jallcom.2014.05.155Search in Google Scholar

[14] YANG H.T., XU W., YU L.X., Curr. Appl. Phys., 8 (2008), 1.Search in Google Scholar

[15] WANG H.L., DU C.H., HAMMEL P.C., YANG F.Y., Phys. Rev. B, 89 (2014), 134404.10.1103/PhysRevB.89.134404Search in Google Scholar

[16] HAMIDI S.M., TEHRANCH M.M., J. Supercond. Nov. Magn., 25 (2012), 2713.10.1007/s10948-011-1248-8Search in Google Scholar

[17] SPOSITO A., MAY-SMITH T.C., STENNING G.B.G., DE GROOT P.A.J., EASON R.W., Opt. Mater. Express, 3 (2013), 624.10.1364/OME.3.000624Search in Google Scholar

[18] PERDEW J.P., CHEVARY J.A., VOSKO S.H., JACKSON K.A., PEDERSON M.R., SINGH D.J., Phys. Rev. B, 46 (1992), 6671.10.1103/PhysRevB.46.6671Search in Google Scholar

[19] SEGALL M.D., LINDAN P.J.D., PROBERT M.J., PICKARD C.J., HASNIP P.J., CLARK S.J., PAYNE M.C., J. Phys.-Condens. Mat., 14 (2002), 2717.10.1088/0953-8984/14/11/301Search in Google Scholar

[20] VANDERBILT D., Physical Review B, 41 (1990), 7892.10.1103/PhysRevB.41.78929993096Search in Google Scholar

[21] KRESSE G., HAFNER J., J. Phys-Condens. Mat., 6 (1994), 8245.10.1088/0953-8984/6/40/015Search in Google Scholar

[22] MONKHORST H.J., PACK J.D., Phys. Rev. B, 13 (1976), 5188.10.1103/PhysRevB.13.5188Search in Google Scholar

[23] JIA X.T., LIU K., XIA K., BAUER G.E.W., EPLEurophys. Lett., 96 (2011), 17005.10.1209/0295-5075/96/17005Search in Google Scholar

[24] JONES R.O., GUNNARSSON O., Rev. Mod. Phys. 61 (1989), 689.10.1103/RevModPhys.61.689Search in Google Scholar

[25] SAHA S., SINHA T.P., Phys. Rev. B, 62 (2000), 8828.10.1103/PhysRevB.62.8828Search in Google Scholar

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