Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF₃, NaFeF₃, and RbFeF₃ Fluorides: GGA vs GGA+U and TB-mBj Approaches

[1] Noura, Hamdad, Physica B 406, 1194 (2011).10.1016/j.physb.2010.11.018Search in Google Scholar

[2] Hamdad Noura, Superlattices and Microstructures 76, 425 (2014).10.1016/j.spmi.2014.10.004Search in Google Scholar

[3] Labdelli Abbes, Hamdad Noura, Results in Physics, 5, 38 (2015).10.1016/j.rinp.2014.10.004Search in Google Scholar

[4] FILALI Sihem, Hamdad Noura, Annals of West University Timisoara-Physics, LXII, DOI: 10.2478/awutp-2020-0003, (2020).Open DOISearch in Google Scholar

[5] Javeed Akhtar, Muhammad Aamir and Muhammad Sher, Basic to Advanced Concepts and Implementation, 24, (2018).Search in Google Scholar

[6] P.C. Reshmi Varma, Basic to Advanced Concepts and Implementation, 197, (2018).10.1016/B978-0-12-812915-9.00007-1Search in Google Scholar

[7] Sarat Kumar Sahoo, Balamurugan Manoharan Narendiran Sivakumar, Basic to Advanced Concepts and Implementation, 1, (2018).Search in Google Scholar

[8] G. Horsch, H.J. Paus, Opt. Commun. 60, 69 (1986).10.1016/0030-4018(86)90119-7Search in Google Scholar

[9] R.R. Daniels, G. Margaritondo, R.A. Heaton, C.C. Lin, Phys. Rev. B 27, 3878 (1983).10.1103/PhysRevB.27.3878Search in Google Scholar

[10] P. Berastegui, S. Hull, S.G. Eriksson, J. Phys.: Condens. Matter 13, 5077 (2001).10.1088/0953-8984/13/22/305Search in Google Scholar

[11] T. Kimura, S. Kawamoto, I. Yamada, M. Azuma, M. Takano, Y. Tokura, Phys. Rev. B 67, 180401 (R) (2003).10.1103/PhysRevB.67.180401Search in Google Scholar

[12] J. Wang, J.B. Neaton, H. Zheng, V. Nagarajan, S.B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D.G. Schlom, U.V. Waghmare, N.A. Spaldin, K.M. Rabe, M. Wutting, R. Ramesh, Science 299, 2003 (1719).10.1126/science.108061512637741Search in Google Scholar

[13] James Rondinelli, Nicola Spaldin, American Physical Society, P10.11, (2009) APS March Meeting.Search in Google Scholar

[14] W. Prellier, M.P. Singh, P. Murugavel, J. Phys., Condens. Matter 17, R803 (2005).10.1088/0953-8984/17/30/R01Search in Google Scholar

[15] M. Fiebig, J. Phys. D-Appl. Phys. 38, R123 (2005).10.1088/0022-3727/38/8/R01Search in Google Scholar

[16] R. Ramesh, N.A. Spaldin, Nat. Mater. 6, 21 (2007).10.1038/nmat1805Search in Google Scholar

[17] H.R. Salva, S.S. Seiro, A.A. Ghilarducci, Physica B 398, 259 (2007).10.1016/j.physb.2007.05.016Search in Google Scholar

[18] Li-Li Li, Shao-Yi Wua, Min-Quan Kuang, Spectrochimica Acta Part A 79, 82 (2011).10.1016/j.saa.2011.02.006Search in Google Scholar

[19] M. Springis, A. Sharakovsky, I. Tale, U. Rogulis, Phys. Status Solidi C 2, 511 (2005).10.1002/pssc.200460221Search in Google Scholar

[20] B. Lal, S.K. Khosa, R. Tickoo, K.K. Bamzai, P.N. Kotru, Chem. Phys. 83, 158 (2004).10.1016/j.matchemphys.2003.09.011Search in Google Scholar

[21] Z. Mazurak, A. Ratuszna, P. Daniel, Spectrochim. Acta A 55, 375 (1999).10.1016/S1386-1425(98)00196-6Search in Google Scholar

[22] N.Y. Makarova, K.V. Tatmyshevsky, Instrum. Exp. Technol. 49, 135 (2006).10.1134/S0020441206010209Search in Google Scholar

[23] G.Q. Zhong, H. Xiong, Y.Q. Jia, Mater. Chem. Phys. 91, 10 (2005).Search in Google Scholar

[24] S.Y. Wu, X.Y. Gao, H.N. Dong, J. Magn. Magn. Mater. 301, 67 (2006).10.1016/j.jmmm.2005.06.010Search in Google Scholar

[25] R. Terki, H. Feraoun, G. Bertrand, H. Aourag, Phys. Status Solidi B 242, 1054 (2005).10.1002/pssb.200402142Search in Google Scholar

[26] H. Wang, B. Wang, R. Wang, Q. Li, Physica B 390, 96 (2007).10.1016/j.physb.2006.07.070Search in Google Scholar

[27] A.A.Mubarak a,n, SalehAl-Omari, J. Magnetism and Magnetic Materials, 382, 211 (2015).10.1016/j.jmmm.2015.01.073Search in Google Scholar

[28] A.A. Mubarak, Int. J. Mod. Phys. B 1450192 (2014).10.1142/S0217979214501926Search in Google Scholar

[29] A.A. Mubarak, A.A. Mousa, Computational Materials Science, 59, 6 (2012).10.1016/j.commatsci.2012.02.020Search in Google Scholar

[30] K. Ephraim Babu, N. Murali, K. Vijaya Babu, B. Kishore Babu, and V. Veeraiah, AIP Conference Proceedings, 1661, 100002, (2015).Search in Google Scholar

[31] Ahmad. A. Mousa, Jamil M. Khalifeh, Nada T. Mahmoud, Hassan K. Juwhari, American Journal of Condensed Matter Physics, 3, 151, (2013).Search in Google Scholar

[32] A.A. Mubarak, Comput. Mater. Sci. 81, 478 (2014).10.1016/j.commatsci.2013.08.055Search in Google Scholar

[33] A. Ito, Y. Someya and M. Horilke, Solid State Communications, 27, 805 (1978).10.1016/0038-1098(78)90702-0Search in Google Scholar

[34] Wang F.F.Y. and Kestigian M., J. Appl. Phys. 37, 975 (1966).10.1063/1.1708546Search in Google Scholar

[35] Wertheimg. K., Guggenheim. J., Wiluams H.J. and Buchanand. N.E., Phys. Rev. 158, 446 (1967).10.1103/PhysRev.158.446Search in Google Scholar

[36] Testardil. R., Levinstein H.J. and Guggenheim H.J., Phys. Rev. Lett. 19, 503 (1967).10.1103/PhysRevLett.19.503Search in Google Scholar

[37] Gyorgye. M., Levinstein H.J., Dillon, Jr. and Guggenheim H.J.,J. Appl. Phys. 40, 1599 (1969).10.1063/1.1657791Search in Google Scholar

[38] Levinstein H.J., Guggenheim H.J.,. and CapioCD., Trans. TMS-AIME 245, 365 (1969).Search in Google Scholar

[39] B.F. Gachter and J.A. Koningstein, Chem. Phys. Letts. 23, 1 (1973).10.1016/0009-2614(73)89555-7Search in Google Scholar

[40] M. P. Petrov, V. R. Korneev, P. P. Sirnikov, Phys. Letts. 28 A, 9 (1969).10.1016/0375-9601(69)90467-8Search in Google Scholar

[41] U. Ganiel, M. Kestigian, S. Shtrikman, Phys. Letts. 24A 11, (1967).10.1016/0375-9601(67)90623-8Search in Google Scholar

[42] Icnrno Nakaawa, Speotrocbimica Acta, 2 9, 1 451, (1973).Search in Google Scholar

[43] K. Kohn, R. Fukuda, S. Iida, J. Phys. Soc. Jpn. 22, 333 (1967).10.1143/JPSJ.22.333Search in Google Scholar

[44] MM. J. Portier, A. Tressaud, J-L. Dupin et R. de Pape, Mat. Res. Bull. 4, 45, (1969).10.1016/0025-5408(69)90015-4Search in Google Scholar

[45] M. Kestigian, F.D. Leipziger, W.J. Croft et R. Guidoboni, Inorg. Chem. 5, 1462, (1966).10.1021/ic50042a044Search in Google Scholar

[46] K. Knox, Acta Cryst. 14, 583, (1961).10.1107/S0365110X61001868Search in Google Scholar

[47] A. Tressaud, R. de Pape,, J. Portier et P., Hagenmuller,, C.R. Acad. Sc. Z 66, 984 (1968).Search in Google Scholar

[48] R. Fatehally, G. K. Shenoy, N. P. Sastry and R. Nagarajan, Phys. Lett. 25A, 454, ( 1967)10.1016/0375-9601(67)90077-1Search in Google Scholar

[49] E.N. Maslen, N. Spaldaccini, T. Ito, F. Marumo, K. Tanaka, Y. Satow, Acta Crystall. B 49, 632 (1993).10.1107/S0108768193002666Search in Google Scholar

[50] J. Lee, H. Shin, J. Lee, H. Chung, Q. Zhang, F. Saito, Mater. Trans. 44, 1457 (2003).10.2320/matertrans.44.1457Search in Google Scholar

[51] M. Safa and B.K. Tanner, B.J. Garrard and B.M. Wanklyn, J. Crystal Growth 39, 243 (1977).10.1016/0022-0248(77)90271-8Search in Google Scholar

[52] M.P.J. Punkkinen, Solid State Communications 111, 477 (1999).10.1016/S0038-1098(99)00239-2Search in Google Scholar

[53] MM. J. Portier, A. Tressaud, J-L. Dupin et R. de Pape., Mat. Res. Bull. 4, 45, (1969).10.1016/0025-5408(69)90015-4Search in Google Scholar

[54] Liu Liang, Lu Wencong, Chen Niany, Journal of Physics and Chemistry of Solids 65, 855 (2004)10.1016/j.jpcs.2003.08.021Search in Google Scholar

[55] M. Kestigian, F.D. Leipziger, W.J. Croft et R. Guidoboni, Inorg. Chem. 5, 1462, (1966).10.1021/ic50042a044Search in Google Scholar

[56] A.S. Verma, Solid State Communications 158, 34, (2013).10.1016/j.ssc.2013.01.005Search in Google Scholar

[57] S. Piskunov, A. Gopeyenko, E.A. Kotomin, Yu. F. Zhukovskii, D.E. Ellis, Computational Materials Science 41, 195, (2007).10.1016/j.commatsci.2007.03.012Search in Google Scholar

[58] S. Piskunov, E. Heifets, R.I. Eglitis, G. Borstel, Comp. Mater. Sci. 29, 165 (2004).10.1016/j.commatsci.2003.08.036Search in Google Scholar

[59] S. Piskunov, E.A. Kotomin, E. Heifets, J. Maier, R.I. Eglitis, G. Borstel, Surf. Sci. 575, 75 (2005).10.1016/j.susc.2004.11.008Search in Google Scholar

[60] D. Muñoz, N.M. Harrison, F. Illas, Phys. Rev. B 69, 085115 (2004).10.1103/PhysRevB.69.085115Search in Google Scholar

[61] J. Carrasco, F. Illas, N. Lopez, E.A. Kotomin, Y.F. Zhukovskii, R.A. Evarestov, Y.A. Mastrikov, S. Piskunov, J. Maier, Phys. Rev. B 73, 064106 (2006).10.1103/PhysRevB.73.064106Search in Google Scholar

[62] F. Gingla,1, T. Vogtb, E. Akibac, K. Yvon, J. Alloys and Compounds 282, 125 (1999).10.1016/S0925-8388(98)00834-2Search in Google Scholar

[63] Benhua Luo, Xueye Wang, Peng Jiao, J. Comput. Mater; Scie. 62, 184 (2012).10.1016/j.commatsci.2012.05.055Search in Google Scholar

[64] Julien Varignon and Philippe Ghosez, Phys. Rev B.87, 140403, (2013).10.1103/PhysRevB.87.140403Search in Google Scholar

[65] J.G. Zhao, L.X. Yang, Y. Yu, F.Y. Li, R.C. Yu, Z. Fang, L.C. Chen, C.Q. Jin, J. Solid State Chem. 180, 2816 (2007).10.1016/j.jssc.2007.07.031Search in Google Scholar

[66] A. C. Garcia-Castro, N. A. Spaldin, A. H. Romero and E. Bousquet, Cond. Mat. Mtrl. Scie. 1, 1311.2244, (2013).Search in Google Scholar

[67] C.-Q. Jin, J.-S. Zhou, J. B. Goodenough, Q. Q. Liu, J. G. Zhao, L. X. Yang, Y. Yu, R. C. Yu, T. Katsura, A. Shatskiy, and E. Ito, Proc Natl Acad Sci U S A. 105, 7115, (2008).10.1073/pnas.0710928105243821318480262Search in Google Scholar

[68] Mazaheri, M., Fallahi, S., Akhavan, M. Physica B: Physics of Condensed Matter, 406, Issue 18, 3363, (2011).10.1016/j.physb.2011.05.045Search in Google Scholar

[69] E. Jäger, physica status solidi (b) 51, 713, (1972).10.1002/pssb.2220510231Search in Google Scholar

[70] W. Kohn and L. J. Sham, Phys. Rev, 140, 1133 (1965).10.1103/PhysRev.140.A1133Search in Google Scholar

[71] P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).10.1103/PhysRev.136.B864Search in Google Scholar

[72] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and J. Luitz, WIEN2k, K. Schwarz, Techn. University at Wien, Austria, 3, 9501031 (2001).Search in Google Scholar

[73] J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).10.1103/PhysRevB.23.5048Search in Google Scholar

[74] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pedreson, D. J. Singh and C. Fiolhais, Phys. Rev. B 43, 6671 (1992).10.1103/PhysRevB.46.6671Search in Google Scholar

[75] J. P. Perdew, S. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).10.1103/PhysRevLett.77.3865Search in Google Scholar

[76] J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).10.1103/PhysRevB.33.88009938293Search in Google Scholar

[77] J. P. Perdew in ‘Electronic Structure of Solids’, Academie Verlag, Berlin, 11 (1991).Search in Google Scholar

[78] J. P. Perdew and K. Burke, Int. J. Quantum Chem. 57, 309 (1996).10.1002/(SICI)1097-461X(1996)57:3<309::AID-QUA4>3.0.CO;2-1Search in Google Scholar

[79] F.Tran and P. Blaha, Phys Rev. Lett. 102, 226401 (2009)10.1103/PhysRevLett.102.22640119658882Search in Google Scholar

[80] A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006).10.1063/1.2213970Search in Google Scholar

[81] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5192 (1976).10.1103/PhysRevB.13.5188Search in Google Scholar

[82] F.D. Murnaghan, Proc. Natl. Acad. Sci. USA, 30, 5390 (1944).10.1073/pnas.30.9.244Search in Google Scholar

[83] A. A. Mubarak, SalehAl-Omari, Journal of Magnetism and Magnetic Materials, 382, 211 (2015).10.1016/j.jmmm.2015.01.073Search in Google Scholar

[84] R.L. Moreira, A. Dias, J. Phys. Chem. Solids 68, 1617 (2007).10.1016/j.jpcs.2007.03.050Search in Google Scholar

[85] A.S. Verma, A. Kumar, J. Alloy. Compd. 541, 210 (2012).10.1016/j.jallcom.2012.07.027Search in Google Scholar

[86] C. Cros, R. Feurer et M. Poucliard, J. Fluorinr Chem., 7, 605 (1976).10.1016/S0022-1139(00)82477-XSearch in Google Scholar

[87] Roberto L. Moreiraa, and Anderson Dias; Comment on “Prediction of lattice constant in cubic perovskites”Search in Google Scholar

[88] M M. J. Portier, A. Tressaud, J-L. Dupin et R. de Pape., Mat. Res. Bull. 4, 45, (1969).10.1016/0025-5408(69)90015-4Search in Google Scholar

[89] Hayatullah, G. Murtaza, R. Khenata c, S. Muhammada, A.H. Reshak, Kin Mun Wong, S. Bin Omran, Z.A. Alahmed, Computational Materials Science 85, 402 (2014).10.1016/j.commatsci.2013.12.054Search in Google Scholar