Electronic structure and magnetic properties of KXF3(X= Fe, Co, Mn, V) from ab initio calculations.
Résumé
In this work we have performed first-principle calculations of the structural, electronic and
magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-
wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its
pressure derivative are reported. Also, we have presented our results of the band structure and the
density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most
came from the exchange-splitting of X-3d orbital.
Keywords: Magnetic materials; Ab initio calculations; Electronic structure
Références
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Revue science des matériaux, Laboratoire LARHYSS N°05, Juin 2015 pp.07-16
M. Ibrir1, S. Lakel2 and Saadi Berri3
15 Revue science des matériaux, Laboratoire LARHYSS ISSN 2352-9954
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Revue science des matériaux, Laboratoire LARHYSS N°05, Juin 2015 pp.07-16
M. Ibrir1, S. Lakel2 and Saadi Berri3
16 Revue science des matériaux, Laboratoire LARHYSS ISSN 2352-9954
[41] L.Q. Jiang, J.K. Guo, H.B. Liu, M. Zhu, X. Zhou, P. Wu, C.H. Li, J. Phys. Chem.
Solids 67 (2006) 1531.
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Schlom, D.A. Tenne, H.P. Sun,X.Q. Pan, K.J. Choi, C.B. Eom, Y.L. Li, Q.X. Jia, C.
Constantin, R.M. Feenstra,M. Bernhagen, P. Reiche, R. Uecker. J. Mat. Res. 23 (2008)
1417-1432.
[2] H.W. Jang, S.H. Baek, D. Ortiz, C.M. Folkman, C.B. Eom, Y.H. Chu, P. Shafer, R.
Ramesh, V. Vaithyanathan, D.G. Schlom. Appl. Phy. Lett., 92 (2008) 062910.
[3] T. Wolfram, and S. Ellialtioglu, Electronic and Optical Properties of d-Band Perovskites:
Cambridge University Press, 2006.
[4] A. K. Mikael, T. P. Comyn, and A. J. Bell, Acta Materialia, vol. 56 (2008) 2110-2118.
[5] A. K. Azad, “Synthesis, Structure, and Magnetic Properties of Double Perovskites of the
type A2MnBO6 and A2FeBO6; (A=Ca, Sr, Ba, La; B=W),” University of Gothenburg,
Sweden, 2004.
[6] J.G. Bednorz, K. A. Muller, Phys. Rev. Lett. 52 (1984) 2289.
[7] C.B. Samantaray, H. Sim, H. Hwang, Microelectronics J. 36 (2005) 725.
[8] C.B. Samantaray, H. Sim, H. Hwang, Physica B 351 (2004) 158.
[9] P. Baettig, C. F. Schelle, R.Lesar, U. V. Waghmare, N. A. Spaldin, Chem. Mater.17
(2005) 1376.
[10] H. Wang, B. Wang, Q. Li, Z. Zhu, R. Wang, C. H. Woo, Phys.Rev.B75 (2007) 245209.
[11] H. P. R. Frederikse, W. R. Thurber, W. R. Hosler, Phys.Rev. A 134 (1964) 442.
[12] C. S. Koonce, M. L. Cohen, J. F. Schooley, W. R. Hosler, E. R. Pfeiffer, Phys.Rev. 163
(1967) 380.
[13] V. E. Henrich, Rep. Prog. Phys. 48 (1985) 1481.
[14] Xiao-Juan Liu, Zhi-Jian Wu, Xian-Feng Hao, Hong-Ping Xiang, Jian Meng, Chem.11
Phys. Lett. 416 (2005) 7-13.
[15] D. B. Meadowcraft, P. G. Meier, A. C. Warren, Energy Convers. 12 (1972) 145–147.
[16] H. S. Spacil, C. S. Tedmon Jr., J. Electrochem. Soc. 116 (1969)1618.
[17] H. Iwakuni, Y. Shinmyou, H. Yano, H. Matsumoto, T. Ishihara, Appl. Catal. 74
(2007) 299.
[18] H. Iwakuni, Y. Shinmyou, H. Yano, K. Goto, H. Matsumoto, T. Ishihara, Bull.
Chem. Soc. Jpn. 81 (2008) 1175.
[19] J. Zhu, A. Thomas, Appl. Catal. B: Environ. 92 (2009) 225.
Revue science des matériaux, Laboratoire LARHYSS N°05, Juin 2015 pp.07-16
M. Ibrir1, S. Lakel2 and Saadi Berri3
15 Revue science des matériaux, Laboratoire LARHYSS ISSN 2352-9954
[20] S. M. Watts, S. Wirth, S. von Molnar, A. Barry, and J. M. D. Coey, Phys. Rev. B 61,
9621 (2000).
[21] R. A. de Groot, F. M. Mueller, P. G. van Engen, and K. H. J. Buschow, Phys. Rev. Lett.
50, 2024 (1983).
[22] A. Yanase and H. Siarori, J. Phys. Soc. Jpn. 53, 312 (1984); F. J. Jedema, A. T. Filip, and
B. van Wees, Nature 410 (2001) 345.
[23] W. E. Pickett and D. J. Singh, Phys. Rev. B 53 (1996) 1146.
[24] P. J. Brown, K. U. Neumann, P. J. Webster, and K. R. A. Ziebeck, J. Phys.: Condens.
Matter 12 (2000) 1827; M. P. Raphael, B. Ravel, M. A. Willard, S. F. Cheng, B. N. Das,
R. M. Stroud, K. M. Bussmann, J. H. Claassen, and V. G. Harris, Appl. Phys. Lett. 79
(2001) 4396.
[25] Nazmiye Kervan,Selc-uk Kervan, J. Phys. Chem. Soli. 72 (2011) 1358–1361.
[26] Eser Bayar,Nazmiye Kervan,Selc-uk Kervan, J. Mag. Mag. Mat 323 (2011) 2945–2948.
[27] E. Șașıoğlu, L. M. Sandratskii, and P. Bruno, J. APPL. PHYS. 98(2005) 063523.
[28] Yan Zhang , VincentJi, J. Phys. Chemi. Soli. 73 (2012) 1116–1121.
[29 ] V. Alijani, S. Ouardi, G. H. Fecher, J. Winterlik, S. S. Naghavi, X. Kozina, G.
tryganyuk, C. Felser, E. Ikenaga, Y. Yamashita, S. Ueda, K. Kobayashi Phys. Rev. B. 84
(2011) 224416.
[30] G. M. Muller, J. Walowski, M. Djordjevic, G.-X. Miao, A. Gupta, A. V. Ramos, K.
Gehrke, V. Moshnyaga, K. Samwer, J. Schmalhorst, A. Thomas, A. Hutten, G. Reiss,
J. S. Moodera, and M. Munzenberg, Nature Mater. 8 (2009) 56.
[31] P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864.
[32] W. Kohn, L. J. Sham, Phys. Rev. A 140 (1965) 1133.
[33] J.C. Slater, Adv. Quant. Chem. 1 (1964) 5564.
[34] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, WIEN2K, an
Augmented Plane Wave +Local orbitals program for calculating crystal properties
(Karlheinz Schwarz, Technische Universität, Wien, Austria, 2001), ISBN 3-9501031-1-2.
[35] J. P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54 (1996) 16533.
[36] J. P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett 77 (1996) 3865.
[37] F.D. Murnaghan, Proc. Nat. Acad. Sci. USA 30 (1944) 244.
[38] R. Dovesi, F.F. Fava, C. Roetti, V.R. Saunders, Faraday Dis. 106 (1997) 173.
[39] G. Pari, S. Mathi Jaya, R. Asokamani, Phys. Rev. B50 (1994) 8166.
[40] R.L. Moreira, A. Dias, J. Phys. Chem. Solids 68 (2007) 1617.
Revue science des matériaux, Laboratoire LARHYSS N°05, Juin 2015 pp.07-16
M. Ibrir1, S. Lakel2 and Saadi Berri3
16 Revue science des matériaux, Laboratoire LARHYSS ISSN 2352-9954
[41] L.Q. Jiang, J.K. Guo, H.B. Liu, M. Zhu, X. Zhou, P. Wu, C.H. Li, J. Phys. Chem.
Solids 67 (2006) 1531.
[42] A.S. Verma,V.K. Jindal, J. Alloys Compd. 485 (2009) 514–518.
[43] D.J. Mackin, R.L. Martin, R.S. Nyholm, j.chem. soc 1490 (1963).
[44] R.H. Langley, C.K. Schmitz, M.B. Langley, J. Chemical Education, 61 (1984) 643
Publiée
2015-06-23
Comment citer
IBRIR, M.; LAKEL, S.; BERRI, Saadi.
Electronic structure and magnetic properties of KXF3(X= Fe, Co, Mn, V) from ab initio calculations..
Science des matériaux (Laboratoire LARHYSS), [S.l.], v. 5, juin 2015.
ISSN 2352-9954.
Disponible à l'adresse : >https://revues.univ-biskra.dz/index.php/sdm/article/view/1316>. Date de consultation : 13 nov. 2024
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