Effects of Fe substitution by Nb on physical properties of BaFeO3: A DFT+U study

Computational Materials Science - Tập 126 - Trang 491-502 - 2017
Imène Cherair1, Nadia Iles2, Lyacine Rabahi3,4, Abdelhafid Kellou1
1Theoretical Physics Laboratory, Faculty of Physics, USTHB, BP 32 El Alia, Bab Ezzouar, Algiers, Algeria
2Laboratory of Thin Films Physics and Materials for Electronics, Oran 1 University, Oran, Algeria
3Material Physics Laboratory, Faculty of Physics, USTHB, BP 32 El Alia, Bab Ezzouar, Algiers, Algeria
4Research Center in Industrial Technologies (CRTI), BP 64, Cheraga, Algiers, Algeria

Tài liệu tham khảo

Dawber, 2005, Rev. Mod. Phys., 77, 1083, 10.1103/RevModPhys.77.1083 Ganguli, 2014, Phys. Rev. Lett., 113, 127201, 10.1103/PhysRevLett.113.127201 Petrovic, 2015, Sol. Energy, 122, 678, 10.1016/j.solener.2015.09.041 Bormanis, 2002, Ferroelectrics, 270, 215, 10.1080/00150190211215 Setter, 2006, J. Appl. Phys., 100, 051606, 10.1063/1.2336999 Sriti, 2001, Chem. Mater., 13, 1746, 10.1021/cm000929i Hayashi, 2011, Angew. Chem. Int. Ed., 50, 12547, 10.1002/anie.201105276 Li, 2012, Phys. Rev. B, 85, 134419, 10.1103/PhysRevB.85.134419 Li, 2012, Phys. Rev. B, 86, 094422, 10.1103/PhysRevB.86.094422 Rahman, 2016, J. Magn. Magn. Mater., 401, 1097, 10.1016/j.jmmm.2015.11.002 Chakraverty, 2013, Appl. Phys. Lett., 103, 142416, 10.1063/1.4824210 Dong, 2014, ACS Appl. Mater. Interfaces, 6, 11180, 10.1021/am502240m Baiyee, 2015, Phys. Chem. Chem. Phys., 17, 23511, 10.1039/C5CP02694F Maznichenko, 2016, Phys. Rev. B, 93, 024411, 10.1103/PhysRevB.93.024411 Dong, 2013, J. Mater. Chem. A, 1, 9781, 10.1039/c3ta11447c Yokosuka, 1995, Jpn. J. Appl. Phys., 34, 5338, 10.1143/JJAP.34.5338 Saha, 2002, Phys. Rev. B, 65, 134103, 10.1103/PhysRevB.65.134103 Raevski, 2003, J. Appl. Phys., 93, 4130, 10.1063/1.1558205 Wang, 2007, Appl. Phys. Lett., 90, 022904, 10.1063/1.2430939 Demirbilek, 2004, Ferroelectrics, 302, 279, 10.1080/00150190490455214 Bochenek, 2009, J. Alloys Compd., 487, 572, 10.1016/j.jallcom.2009.08.015 Patel, 2014, J. Alloys Compd., 591, 224, 10.1016/j.jallcom.2013.12.119 Tezuka, 2000, J. Solid State Chem., 154, 591, 10.1006/jssc.2000.8900 Rama, 2004, J. Appl. Phys., 95, 7528, 10.1063/1.1682952 Kar, 2015, Mater. Chem. Phys., 155, 1, 10.1016/j.matchemphys.2015.02.021 Casais, 1995, Mater. Res. Bull., 30, 201, 10.1016/0025-5408(94)00116-2 Zhang, 2009, Sens. Actuators B, 136, 128, 10.1016/j.snb.2008.09.021 Cao, 2012, Appl. Phys. Lett., 101, 232407, 10.1063/1.4769901 Akhtar, 1997, Solid State Ionics, 104, 147, 10.1016/S0167-2738(97)00351-2 Xu, 2014, J. Membr. Sci., 455, 75, 10.1016/j.memsci.2013.12.030 Giannozzi, 2009, J. Phys. Condens. Matter, 21, 395502, 10.1088/0953-8984/21/39/395502 Perdew, 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Vanderbilt, 1990, Phys. Rev. B, 41, 7892, 10.1103/PhysRevB.41.7892 Blaha, 2001 Schwarz, 2002, Compt. Phys. Commun., 147, 71, 10.1016/S0010-4655(02)00206-0 Liechtenstein, 1995, Phys. Rev. B, 52, R5467, 10.1103/PhysRevB.52.R5467 Rahman, 2016, Phys. Status Solidi B, 253, 329, 10.1002/pssb.201552417 Mizumaki, 2015, Phys. Status Solidi C, 12, 818, 10.1002/pssc.201400252 Oganov, 2000, Phys. Earth Planet. Inter., 122, 277, 10.1016/S0031-9201(00)00197-7 Blanco, 2004, Comput. Phys. Commun., 158, 57, 10.1016/j.comphy.2003.12.001 Togo, 2015, Scr. Mater., 108, 1, 10.1016/j.scriptamat.2015.07.021 Parlinski, 1997, Phys. Rev. Lett., 78, 4063, 10.1103/PhysRevLett.78.4063 Murnaghan, 1944, Proc. Natl. Acad. Sci. USA, 30, 5390 Chen, 1988, Phys. Rev. B, 37, 283, 10.1103/PhysRevB.37.283 Charles, 2004, 1 Charles Kittel, 7ème Edition Dunod, 1998. Fu, 1983, Phys. Rev. B, 28, 5480, 10.1103/PhysRevB.28.5480 Yu, 2009, Appl. Surf. Sci., 255, 9032, 10.1016/j.apsusc.2009.06.087 Kang, 2014, J. Alloys Compd., 583, 295, 10.1016/j.jallcom.2013.08.167 Zhong, 1993, Phys. Rev. B, 47, 95, 10.1103/PhysRevB.47.95 V.A. Gubanov, A.I. Liechtenstein, A.V. Postnikov, Magnetism and the Electronic Structure of Crystals, Springer Series in Solid-State Sciences 98, first ed., 1992. Rached, 2010, Physica B, 405, 3515, 10.1016/j.physb.2010.05.060 Zeng, 2013, Phys. Chem. Chem. Phys., 15, 7526, 10.1039/c3cp50257k Verma, 2012, J. Alloys Compd., 541, 210, 10.1016/j.jallcom.2012.07.027 Lide, 1991-1992 Iles, 2007, Comp. Mater. Sci., 39, 896, 10.1016/j.commatsci.2006.10.012 Tran, 2007, Phys. Rev. B, 75, 115131, 10.1103/PhysRevB.75.115131 Heyrovska, 2013, Int. J. Sci., 2, 1 Fast, 1999, J. Phys. Chem., 103, 3139, 10.1021/jp9900382 Choudhury, 2008, Phys. Rev. B, 77, 134111, 10.1103/PhysRevB.77.134111 Khadeeva, 2010, Phys. Rev. B, 81, 214306, 10.1103/PhysRevB.81.214306 Eitssayeam, 2009, Curr. Appl. Phys., 9, 993, 10.1016/j.cap.2008.10.003 Raevski, 2009, Ferroelectrics, 379, 48, 10.1080/00150190902848107 Kumar, 2008, Open Appl. Phys. J., 1, 11, 10.2174/1874183500801010011 Shannon, 1976, Acta Cryst., A32, 751, 10.1107/S0567739476001551 Li, 2013, Eur. Phys. J. B, 86, 414, 10.1140/epjb/e2013-40005-8 Ribeiro, 2013, J. Appl. Phys., 113, 083906, 10.1063/1.4792664 Petit, 1819, Ann. Chem. Phys., 10, 395