Electro-Magnetic Behavior of Highly Correlated Fluorides KFeF3, KCoF3 and KNiF3: A Comparative Ab-initio Study of Cation Effect

Filalli, Sihem; Hamdad, Noura

Electro-Magnetic Behavior of Highly Correlated Fluorides KFeF3, KCoF3 and KNiF3: A Comparative Ab-initio Study of Cation Effect

Annals of West University of Timisoara - Physics

Volume 62 (2020): Issue 1 (December 2020)

By:

Sihem Filalli and Noura Hamdad

Open Access

|Dec 2020

References

[1] Hamdad Noura, Superlattices and Microstructures 76, 425 (2014).10.1016/j.spmi.2014.10.004
Search in Google Scholar Back to article
[2] Noura, Hamdad, Physica B 406, 1194 (2011).10.1016/j.physb.2010.11.018
Search in Google Scholar Back to article
[3] Labdelli Abbes, Hamdad Noura, Results in Physics, 5, 38 (2015).10.1016/j.rinp.2014.10.004
Search in Google Scholar Back to article
[4] Ravinder Kour, Sandeep Arya, Sonali Verma, Jyoti Gupta, Pankaj Bandhoria, Vishal Bharti, Ram Datt, and Vinay Gupta, Global Challenges, 3, 1900050 (2019).10.1002/gch2.201900050
Search in Google Scholar Back to article
[5] H. Tanaka, M. Misono, Curr. Opin. Solid State Mater. Sci., 5, 381, (2001).10.1016/S1359-0286(01)00035-3
Search in Google Scholar Back to article
[6] Wei Li, Run Long, Jianfeng Tang, and Oleg V. Prezhdo, J. Phys. Chem. Lett. 10, 3788, (2019).10.1021/acs.jpclett.9b00641
Search in Google Scholar Back to article
[7] A. A. Mubarak, Journal of Electronic Materials, 47, 887 (2018).10.1007/s11664-017-5871-4
Search in Google Scholar Back to article
[8] N. L. Allan, D. T. Kulp, W. C. Mackrodt, Journal of Fluorine Chemistry, 45, 186 (1989).10.1016/S0022-1139(00)84556-X
Search in Google Scholar Back to article
[9] Monique Body, Gilles Silly, Christophe Legein, Jean-Yves Buzaré, The Journal of Physical Chemistry B 20, 10270 (2005).10.1021/jp046763g16852244
Search in Google Scholar Back to article
[10] David P. Dobson, Simon A. Hunt, Alexander Lindsay-Scott, Ian G. Wood, Physics of the Earth and Planetary Interiors, 189, 171 (2011).10.1016/j.pepi.2011.08.010
Search in Google Scholar Back to article
[11] Saswata Dasgupta, Bhaskar Rana, John M. Herbert, J. Phys. Chem. B 38, 8074 (2019).10.1021/acs.jpcb.9b04895
Search in Google Scholar Back to article
[12] Rune Søndenå, Svein Stølen, and P. Ravindran, Phys. Rev. B 75, 184105 (2007).10.1103/PhysRevB.75.184105
Search in Google Scholar Back to article
[13] J. L. Sommerdijk, A. Bril, Journal of Luminescence 11, 363 (1976).10.1016/0022-2313(76)90021-1
Search in Google Scholar Back to article
[14] M. W. Shafer, Materials Research Bulletin, 4, 905 (1969).10.1016/0025-5408(69)90047-6
Search in Google Scholar Back to article
[15] A. A. Mubarak, and A. A. Mousa, Comput. Mater. Sci. 59, 6 (2012).
Search in Google Scholar Back to article
[16] A. A. Mubarak, and Saleh Al-Omeri, Journal of Magnetism and Magnetic Materials 382, 211 (2015)10.1016/j.jmmm.2015.01.073
Search in Google Scholar Back to article
[17] Randal J. J., Ward R. J. Am. Chem. Soc. 81, 2629, (1959).10.1021/ja01520a007
Search in Google Scholar Back to article
[18] K. Knox, Acta Cryst. 14, 583 (1961).
Search in Google Scholar Back to article
[19] Clément Jakymiw, Lidunka Vočadlo, David P. Dobson, Edward Bailey, Andrew R. Thomson, John P. Brodholt, Ian G. Wood, and Alex Lindsay-Scott, Phys Chem Miner. 4, 311 (2018).
Search in Google Scholar Back to article
[20] T. Nakajima, B. Žemva et A. Tressaud, Advanced Inorganic Fluorides: Synthesis, Characterization and Applications (2000).
Search in Google Scholar Back to article
[21] Eva Gil-GonzálezAntonio PerejónPedro E. Sánchez-JiménezJosé M. CriadoLuis A. Pérez-Maqueda, in Handbook of Thermal Analysis and Calorimetry, (2018).
Search in Google Scholar Back to article
[22] Ewa Kurzeja, Agnieszka Synowiec-Wojtarowicz, Małgorzata Stec, Marek Glinka, Stanisław Gawron, and Katarzyna Pawłowska-Góral, Int J Mol Sci. 7,15017, (2013).10.3390/ijms140715017374228523873295
Search in Google Scholar Back to article
[23] Ruren Xu, Wenquin Pang, and Qisheng Hu, Modern Inorganic Synthetic Chemistry (2010).
Search in Google Scholar Back to article
[24] Japanese Journal of Applied Physics 4A, 41 (2002).
Search in Google Scholar Back to article
[25] L. Grigorjevaa, D. K. Millersa, V. Pankratova, R. T. Williamsb, R. I. Eglitisc, E. A. Kotomina, d, G. Borstel, Solid State Communications 129, 691 (2004).10.1016/j.ssc.2003.12.031
Search in Google Scholar Back to article
[26] K. Ephraim Babu, A. Veeraiah, D. Tirupati Swamy, V. Veeraiah, Chin. Phys. Lett. 29, 117102, (2012).10.1088/0256-307X/29/11/117102
Search in Google Scholar Back to article
[27] Eva Gil-GonzálezAntonio PerejónPedro E. Sánchez-JiménezJosé M. CriadoLuis A. Pérez-Maqueda, in Handbook of Thermal Analysis and Calorimetry, (2018).
Search in Google Scholar Back to article
[28] G. Calestani, F. Mezzadri, in Photonic and Electronic Properties of Fluoride Materials, (2016).
Search in Google Scholar Back to article
[29] Alain Tressaud, in Fluorine, Fluorine, a key element for the 21st century, (2019).10.1016/B978-0-12-812990-6.00002-7
Search in Google Scholar Back to article
[30] A. S. Verma, 158, 34, (2013).10.1016/j.ssc.2013.01.005
Search in Google Scholar Back to article
[31] Konrad T. Semrau, Journal of the Air Pollution Control Association, (2012).
Search in Google Scholar Back to article
[32] P. Fazekas, Lecture Notes on Electron Correlations and Magnetism (World Scientific, Singapore), (1999).10.1142/2945
Search in Google Scholar Back to article
[33] Jihara S. (2018) Sol-Gel Processing of Fluoride and Oxyfluoride Materials. In: Klein L., Aparicio M., Jitianu A. (eds) Handbook of Sol-Gel Science and Technology. Springer, Cham, 1, 27 (2017).10.1007/978-3-319-19454-7_10-1
Search in Google Scholar Back to article
[34] Stepan Syrotyuk, Solid State Phenomena 230, 79 (2015).10.4028/www.scientific.net/SSP.230.79
Search in Google Scholar Back to article
[35] Richard D. Chambers FRS, Fluorine in Organic Chemistry, (2004).10.1002/9781444305371
Search in Google Scholar Back to article
[36] C. F. Matta and R. J. Gillespie, Journal of Chemical Education, 79, 1141, (2002).10.1021/ed079p1141
Search in Google Scholar Back to article
[37] P. Fazekas, Lecture Notes on Electron Correlations and Magnetism, World Scientific, Singapore, (1999).10.1142/2945
Search in Google Scholar Back to article
[38] M. Imada, A. Fujimori, Y. Tokura, Rev. Mod. Phys. 70, 1039 (1998).
Search in Google Scholar Back to article
[39] S. Yamada, N. Abe, H. Sagayama, K. Ogawa, T. Yamagami, T. Arima, Phys. Rev. Lett. 123, 126602 (2019).
Search in Google Scholar Back to article
[40] Nadeem Hussain, Fangfang Wu, Waqar Younas and Liqiang Xu, New J. Chem., 43, 11959 (2019).10.1039/C9NJ02221J
Search in Google Scholar Back to article
[41] Qianjin Zhu, Jihuai Wu, Pengqiang Yuan, Mingjing Zhang, Yanfei Dou, Xiaobing Wang, Jinjun Zou, Weihai Sun, Leqing Fan, and Zhang Lan, Energy Technology, 8, 1901017, (2020).10.1002/ente.201901017
Search in Google Scholar Back to article
[42] Nengxu Li, Shuxia Tao, Yihua Chen, Xiuxiu Niu, Chidozie K. Onwudinanti, Chen Hu, Zhiwen Qiu, Ziqi Xu, Guanhaojie Zheng, Ligang Wang, Yu Zhang, Liang Li, Huifen Liu, Yingzhuo Lun, Jiawang Hong, Xueyun Wang, Yuquan Liu, Haipeng Xie, Yongli Gao, Yang Bai, Shihe Yang, Geert Brocks, Qi Chen and Huanping Zhou, Nature Energy, 4, 408 (2019).10.1038/s41560-019-0382-6
Search in Google Scholar Back to article
[43] Zhou, H. et al. Interface engineering of highly efficient perovskite solar cells. Science 345, 542, (2014).10.1126/science.125405025082698
Search in Google Scholar Back to article
[44] J. P. Perdew and K. Burke, Int. J. Quantum Chem. 57, 309 (1996).
Search in Google Scholar Back to article
[45] F. Tran and P. Blaha, Phys Rev. Lett. 102, 226401 (2009)10.1103/PhysRevLett.102.22640119658882
Search in Google Scholar Back to article
[46] 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 Back to article
[47] P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).10.1103/PhysRev.136.B864
Search in Google Scholar Back to article
[48] W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).10.1103/PhysRev.140.A1133
Search in Google Scholar Back to article
[49] J. P. Perdew, S. Burke and M. Ernzerhof, Phys. Rev. Lett. 77,3865 (1996).
Search in Google Scholar Back to article
[50] Tanghong Yi, Wei Chen, Lei Cheng, Ryan D. Bayliss, Feng Lin, Michael R. Plews, Dennis Nordlund, Marca M. Doeff, Kristin A. Persson, and Jordi Cabana, Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites, 10.1021/acs.chemma-536ter.6b04181.
Open DOI Search in Google Scholar Back to article
[51] Pena, M. A.; Fierro, J. L. G. Chemical Structures and 678 Performance of Perovskite Oxides. Chem. Rev. 101, 1981 (2001).10.1021/cr980129f11710238
Search in Google Scholar Back to article
[52] Goldschmidt, V. V. M Die Gesetze der Krystallochemie. 680 Naturwissenschaften, 14 477, (1926).10.1007/BF01507527
Search in Google Scholar Back to article
[53] Jaeryeong Lee, Heeyoung Shin1, Jaechun Lee1, Hunsaeng Chung1, Qiwu Zhang and Fumio Saito, Materials Transactions, 44, 1457 (2003).10.2320/matertrans.44.1457
Search in Google Scholar Back to article
[54] V Manivannan, P Parhi and Jonathon W Kramer, Bull. Mater. Sci., 31, 987 (2008).10.1007/s12034-008-0155-5
Search in Google Scholar Back to article
[55] Lee J, Zhang Q and Saito F, Chem. Lett. 7, 700 (2001).10.1246/cl.2001.700
Search in Google Scholar Back to article
[56] Lee J, Shin H, Lee J, Chung H, Zhang Q and Saito F Mater. Trans. 44, 1457, (2003).10.2320/matertrans.44.1457
Search in Google Scholar Back to article
[57] Atsushi Okazaki, Yasutaka Suemune, Journal of the Physical Society of Japan, 16, 671 (1961).10.1143/JPSJ.16.671
Search in Google Scholar Back to article
[58] Mats Johnsson and Peter Lemmens, Crystallography and Chemistry of Perovskites, (2007).10.1002/9780470022184.hmm411
Search in Google Scholar Back to article
[59] M.M. J. Portier, A. Tressaud, J-L. Dupin et R. de Pape., Mat. Res. Bull. 4, 45, (1969).10.1016/0025-5408(69)90015-4
Search in Google Scholar Back to article
[60] K. Knox, Acta Cryst. 14, 583, (1961)10.1107/S0365110X61001868
Search in Google Scholar Back to article
[61] R. Fatehally, G. K. Shenoy, N. P. Sastry and R. Nagarajan, Phys. Lett. 25A, 454, (1967)10.1016/0375-9601(67)90077-1
Search in Google Scholar Back to article
[62] E. N. Maslen, N. Spaldaccini, T. Ito, F. Marumo, K. Tanaka, Y. Satow, Acta Crystall. B 49, 632 (1993).10.1107/S0108768193002666
Search in Google Scholar Back to article
[63] Munetaka Haida, and Kay Kohn, Journal of the Physical Society of Japan 40, 981 (1976).10.1143/JPSJ.40.981
Search in Google Scholar Back to article
[64] M. Safa and B. K. Tanner, B. J. Garrard and B. M. Wanklyn, J. Crystal Growth 39, 243 (1977).10.1016/0022-0248(77)90271-8
Search in Google Scholar Back to article
[65] M. P. J. Punkkinen, Solid State Communications 111, 477(1999).10.1016/S0038-1098(99)00239-2
Search in Google Scholar Back to article
[66] A. S. Verma, Solid State Communications 158, 34, (2013).10.1016/j.ssc.2013.01.005
Search in Google Scholar Back to article
[67] F. S. Galasso, Perovskites and High Tc Superconductors, Wiley, NewYork, (1990).
Search in Google Scholar Back to article
[68] M. Kestigian, F. D. Leipziger, W. J. Croft et R. Guidoboni, Inorg. Chem. 5, 1462, (1966).10.1021/ic50042a044
Search in Google Scholar Back to article
[69] O. Muller, R. Roy, The Major Ternary Structural Families, Springer, New York, (1974).10.1007/978-3-642-65706-1
Search in Google Scholar Back to article
[70] Liu Liang, Lu Wencong, Chen Niany, Journal of Physics and Chemistry of Solids 65, 855 (2004)10.1016/j.jpcs.2003.08.021
Search in Google Scholar Back to article
[71] A. S. Verma, Solid State Communications, 158, 34 (2013).10.1016/j.ssc.2013.01.005
Search in Google Scholar Back to article
[72] A. S. Verma, A. Kumar and S. R. Bhardwaj, Physica Status Solidi B 245, 1520 (2008).10.1002/pssb.200844072
Search in Google Scholar Back to article
[73] A. S. Verma and A. Kumar, J. Alloys and Compounds, 541, 210 (2012).10.1016/j.jallcom.2012.07.027
Search in Google Scholar Back to article
[74] A. S. Verma and V. K. Jindal, J. Alloys and Compounds, 485, 514 (2012).10.1016/j.jallcom.2009.06.001
Search in Google Scholar Back to article
[75] Joanna Kapusta, Philippe Daniel, and Alicja Ratuszna, Phys. Rev. B59, 14235 (1999).10.1103/PhysRevB.59.14235
Search in Google Scholar Back to article
[76] Alicja Ratuszna, Joanna Kapusta, Phase Transitions 62, 181 (1997).10.1080/01411599708220068
Search in Google Scholar Back to article
[77] Kunio Saiki. Resonance behaviour in canted antiferromagnet KMnF3. Journal of the Physical Society of Japan, 33, 1284 (1972).10.1143/JPSJ.33.1284
Search in Google Scholar Back to article
[78] P. S. Whitfield, N. Herron, W. E. Guise, K. Page, Y. Q. Cheng, I. Milas & M. K. Crawford, Scientific Reports, 6, 35685 (2016).10.1038/srep35685507336427767049
Search in Google Scholar Back to article
[79]: Madan Lal and Shikha Kapila, International Journal of Materials Science 12, 137 (2017).
Search in Google Scholar Back to article
[80] Ruinian Hua, Zhihong Jia, Demin Xie, Chunshan Shi, Chemistry Letters, 31, 538 (2002).10.1246/cl.2002.538
Search in Google Scholar Back to article
[81] Andréa Martin, Enrique S. Santiago, Erhard Kemnitz, and Nicola Pinna, ACS Appl. Mater. Interfaces, 11, 33132 (2019).10.1021/acsami.9b1065931429264
Search in Google Scholar Back to article
[82] J. Ferré, B. Briat, R.H. Petit, R.V. Pisarev et J. Nouet, J. Phys. France, 5, 503 (1976).10.1051/jphys:01976003705050300
Search in Google Scholar Back to article
[83] A. Oleaga, A. Salazar, D. Skrzypek, Journal of Alloys and Compounds, 629, 178 ( 2015).10.1016/j.jallcom.2014.12.237
Search in Google Scholar Back to article
[84] S.L. Wang, W. L. Li, G. F. Wang, D.Y. Dong, J. J. Shi, X. Y. Li, P.G. Li, and W. H. Tang, Crystal structure and Electrical transport property of KMF3 (M= Mn, Co and Ni), Cambridge University Press.10.1017/S0885715613000316
Search in Google Scholar Back to article
[85] R. Dovesi, F. Fava, F. C. Roetti and V. R. Saunders, Faraday Discuss 18, 569 (1997)
Search in Google Scholar Back to article
[86] O. Beckman and K. Knox, Phys. Rev, 121, 376 (1961).10.1103/PhysRev.121.376
Search in Google Scholar Back to article
[87] S. A. Kizhaev, and Markova, Phys. Solid State 53, 1851 (2011).10.1134/S1063783411090162
Search in Google Scholar Back to article
[88] G. F. Du, J. Zuo, and O. Yang, Chin, J. Chem. Phys. 18, 569 (2005).
Search in Google Scholar Back to article
[89] E. K. H Sajle, M. Zhang, and H. Zhang, J. Phys. Condens Matter 21, 33 (2009).10.1088/0953-8984/21/33/33540221828605
Search in Google Scholar Back to article
[90] A. J. Heeger, O. Beckman, and A. M. Portis, Phys. Rev. B 25, 3538 (1961).
Search in Google Scholar Back to article
[91] F. D. Murnaghan, Proc. Natl. Acad. Sci. USA, 30, 5390 (1944).
Search in Google Scholar Back to article
[92] Karlheinz Schwar, Peter Blaha, and S.B. Trickey, Molecular Physics 108, 21 (2019).
Search in Google Scholar Back to article
[93] Blaha, P., Schwarz, K., Sorantin, and P. & Trickey, Comput. Phys. Commun. 59, 399 (1990).
Search in Google Scholar Back to article
[94] Georg K. H. Madsen, Peter Blaha, Karlheinz Schwarz, and Lars Nordström, Physical Review B 64, 19, (2001).10.1103/PhysRevB.64.195134
Search in Google Scholar Back to article
[95] The DFT+U: Approaches, Accuracy, and Applications, Open access peer-reviewed chapter, Sarah A. Tolba, Kareem M. Gameel, Basant A. Ali, Hossam A. Almossalami and Nageh K. Allam (2018).
Search in Google Scholar Back to article
[96] Peter Blaha, Karlheinz Schwarz, Georg K. H. Madsen, Dieter Kvasnicka, Joachim Luitz, Robert Laskowski, Fabien Tran, and Laurence D. Marks, User’s Guide, WIEN2k (2019).
Search in Google Scholar Back to article
[97] Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni, Quantum Chemistry, 114, 14, (2014).10.1002/qua.24521
Search in Google Scholar Back to article
[98] M. Cococcioni and S. de Gironcoli, PRB 71, 035105 (2005).10.1103/PhysRevB.71.035105
Search in Google Scholar Back to article
[99] H. J. Monkhorst, J. D. Pack, Phys. Rev. B 13, 5192 (1976).10.1103/PhysRevB.13.5188
Search in Google Scholar Back to article
[100] G. Vaitheeswaran, V. Kanchana, R.S. Kumar, A.L. Cornelius, M.F. Nicol, A. Svane, A. Delin, B. Johansson, Phys. Rev. B 76, 014107 (2007).10.1103/PhysRevB.76.014107
Search in Google Scholar Back to article
[101] Hayatullah, G. Murtaza, R. Khenata, S. Naeem, M.N. Khalid, S. Mohammad, Chin. Phys. Lett. 30, 097101 (2013).
Search in Google Scholar Back to article
[102] G. Pari, S. Mathi Jaya, and R. AsokamaniPhys. Rev. B 50, 8166 (1994).10.1103/PhysRevB.50.8166
Search in Google Scholar Back to article
[103] Rune Søndenå, Svein Stølen, and P. Ravindran, Tor Grande, Neil L. Allan, Phys. Rev. B 75, 184105 (2007).10.1103/PhysRevB.75.184105
Search in Google Scholar Back to article
[104] Rune Søndenå, P. Ravindran, Svein Stølen, Tor Grande, Michael Hanfland, Electronic structure and magnetic properties of cubic and hexagonal SrMnO3, Phys. Rev. B 74 (2006) 144102.
Search in Google Scholar Back to article
[105] Dimov, N.; Nishimura, A.; Chihara, K.; Kitajou, A.; Gocheva, I. D.; Okada, S. Transition Metal NaMF3 Compounds as Model Systems (2013).
Search in Google Scholar Back to article
[106] Chaplygin I, Seifert G, Gemming S, Laskowski R. Comput Mater Sci 44, 79, (2008).10.1016/j.commatsci.2008.01.028
Search in Google Scholar Back to article
[108] C. Cros, R. Feurer et M. Poucliard, J. Fluorinr Chem., 7, 605 (1976).10.1016/S0022-1139(00)82477-X
Search in Google Scholar Back to article
[109] Roberto L. Moreiraa, and Anderson Dias; Comment on “Prediction of lattice constant in cubic perovskites, J. Phys. Chem. Solids 67, 1531 (2006).
Search in Google Scholar Back to article
[110] Huggins, R. A. & Rabenau, S. Mater. Res. Bull. 13, 1315, (1978).10.1016/0025-5408(78)90122-8
Search in Google Scholar Back to article
[111] Hayatullah, G. Murtaza R. Khenata, S. Muhammada, A. H. Reshak, Kin Mun Wongf, S. Bin Omran, Z. A. Alahmed, Computational Materials Science 85, 402 (2014).10.1016/j.commatsci.2013.12.054
Search in Google Scholar Back to article
[112] M. Abdul, S. L. Yeon, Adv. Inf. Sci. Serv. Sci. 2, 3 (2010).
Search in Google Scholar Back to article
[113] J. Silver, Journal of Fluorine Chemistry, 8, 527 (1976).10.1016/S0022-1139(00)81667-X
Search in Google Scholar Back to article
[114] A. Okazaki, Y. Suemune, T. Fuchikami, J. Phys. Soc. Jpn 14, 1823 (1959).10.1143/JPSJ.14.1823
Search in Google Scholar Back to article

DOI: https://doi.org/10.2478/awutp-2020-0003 | Journal eISSN: 2784-1057 | Journal ISSN: 1224-9718

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Language: English

Page range: 23 - 51

Submitted on: May 16, 2020

Accepted on: Jun 1, 2020

Published on: Dec 16, 2020

Published by: West University of Timisoara

In partnership with: Paradigm Publishing Services

Publication frequency: 1 times per year

Keywords:

Fluorides,

DFT,

DFT+U,

Magnetic moment,

and Electronic structure

Related subjects:

Materials sciences,

Modeling and simulations,

Physics,

Theoretical and mathematical physics,

Condensed matter physics,

Medical physics

© 2020 Sihem Filalli, Noura Hamdad, published by West University of Timisoara
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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