First-principles study of strain-induced Jahn-Teller distortions in BaFeO3

BaFeO3 oxide; DFT+U; Jahn-Teller distortions; Barium compounds; Calculations; Density functional theory; Electronic properties; Ground state; Jahn-Teller effect; Oxygen; Perovskite; Strontium compounds; Dft + u; Epitaxial strain; First-principles calculation; First-principles study; Generalized gradient approximations; Magnetic and electronic properties; Octahedral rotations; Tensile biaxial strain; Iron compounds

Abstract :

[en] The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO3 perovskite oxide are investigated from first principles calculations, using the density functional theory (DFT) plus the Hubbard approach (DFT+U) within the generalized gradient approximation. Hybrid functional calculations, based on mixed exact Hartree-Fock and DFT exchange energy functionals, are also performed. For the ground state calculations, the DFT+U is found more suitable to describe the half metallic and ferromagnetic state of cubic BaFeO3. Jahn-Teller distortions, oxygen octahedra rotations and charge orderings in BaFeO3 under biaxial strain are explored. The obtained results reveal that structural changes associated with Jahn-Teller distortions are induced under tensile biaxial strain while the oxygen octahedra rotations and breathing are unusually not observed. Then, the strained BaFeO3 is considered as a particular Jahn-Teller distorted perovskite with exceptional properties when compared to CaFeO3 and SrFeO3. These findings lead to a strain engineering of the JT distortions in BaFeO3, and thus for high fundamental and technological interests. © 2018 IOP Publishing Ltd.

Disciplines :

Physics

Author, co-author :

Cherair, I.; Theoretical Physics Laboratory, Faculty of Physics, USTHB, BP 32 El Alia, Bab Ezzouar, Algiers, Algeria, Faculty of Technology, University of Médea, Médea, Algeria

Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Schmitt, Michaël ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Iles, N.; Laboratory of Thin Films Physics and Materials for Electronics, Oran 1 University, Oran, Algeria

Kellou, A.; Theoretical Physics Laboratory, Faculty of Physics, USTHB, BP 32 El Alia, Bab Ezzouar, Algiers, Algeria

Language :

English

Title :

First-principles study of strain-induced Jahn-Teller distortions in BaFeO3

Publication date :

2018

Journal title :

Journal of Physics: Condensed Matter

ISSN :

0953-8984

eISSN :

1361-648X

Publisher :

Institute of Physics Publishing

Volume :

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

Tier-1 supercomputer
CÉCI : Consortium des Équipements de Calcul Intensif

Additional URL :

https://arxiv.org/abs/1710.10997

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]

Funding text :

CECI F.R.S.-FNRS (Grant No. 2.5020.1) and Tier-1 Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545)

Available on ORBi :

since 03 July 2018

Statistics

Number of views

63 (5 by ULiège)

Number of downloads

0 (0 by ULiège)

More statistics

Scopus citations^®

Scopus citations^®
without self-citations

OpenCitations

Bibliography

Bahoosh S G and Wesselinowa J M 2013 J. Appl. Phys. 113 063905
Takano M and Takeda Y 1983 Bull. Inst. Chem. Res. Kyoto Univ. 61 406
Okube M, Furukawa Y, Yoshiasa A, Hashimoto T, Sugahara M and Nakatsuka A 2008 J. Phys.: Conf. Ser. 121 092004
Woodward P M, Cox D E, Moshopoulou E, Sleight A W and Morimoto S 2000 Phys. Rev. B 62 844
Matsuno J, Mizokawa T, Fujimori A, Takeda Y, Kawasaki S and Takano M 2002 Phys. Rev. B 66 193103
Gallagher P K, MacChesney J B and Buchanan D N E 1965 J. Chem. Phys. 43 516
Hook H J V 1964 J. Phys. Chem. 68 3786
MacChesney J B, Potter J F, Sherwood R C and Williams H J 1965 J. Chem. Phys. 43 3317
Grenier J C, Wattiaux A, Pouchard M, Hagenmuller P, Parras M, Vallet M, Calbet J and Alario-Franco M 1989 J. Solid State Chem. 80 6
Gonzalez-Calbet J, Parras M, Vallet-Regi M and Grenier J 1990 J. Solid State Chem. 86 149
Mori S 1966 J. Am. Ceram. Soc. 49 600
Morimoto S, Kuzushita K and Nasu S 2004 Proc. of the Int. Conf. on Magnetism (2003); J. Magn. Magn. Mater. 127 272-6
Mori K, Kamiyama T, Kobayashi H, Oikawa K, Otomo T and Ikeda S 2003 J. Phys. Soc. Japan 72 2024
Hayashi N, Yamamoto T, Kageyama H, Nishi M, Watanabe Y, Kawakami T, Matsushita Y, Fujimori A and Takano M 2011 Angew. Chem. Int. Ed. 50 12547
Li Z, Laskowski R, Iitaka T and Tohyama T 2012 Phys. Rev. B 85 134419
Li Z, Iitaka T and Tohyama T 2012 Phys. Rev. B 86 094422
Rahman G, Morbec J M, Ferradás R, García-Suárez V M and English N J 2016 J. Magn. Magn. Mater. 401 1097
Mizumaki M, Fujii H, Yoshii K, Hayashi N, Saito T, Shimakawa Y, Uozumi T and Takano M 2015 Phys. Status Solidi c 12 818
Matsui T, Tanaka H, Fujimura N, Ito T, Mabuchi H and Morii K 2002 Appl. Phys. Lett. 81 2764
Matsui T, Taketani E, Fujimura N, Ito T and Morii K 2003 J. Appl. Phys. 93 6993
Callender C, Norton D P, Das R, Hebard A F and Budai J D 2008 Appl. Phys. Lett. 92 012514
Taketani E, Matsui T, Fujimura N and Morii K 2004 IEEE Trans. Magn. 40 2736
Chakraverty S, Matsuda T, Ogawa N, Wadati H, Ikenaga E, Kawasaki M, Tokura Y and Hwang H Y 2013 Appl. Phys. Lett. 103 142416
Tsuyama T, Matsuda T, Chakraverty S, Okamoto J, Ikenaga E, Tanaka A, Mizokawa T, Hwang H, Tokura Y and Wadati H 2015 Phys. Rev. B 91 115101
Bousquet E, Dawber M, Stucki N, Lichtensteiger C, Hermet P, Gariglio S, Triscone J M and Ghosez P 2008 Nature 452 732
Rabe K M 2005 Curr. Opin. Solid State Mater. Sci. 9 122
Bousquet E and Spaldin N 2011 Phys. Rev. Lett. 107 197603
Lee J H, Delaney K T, Bousquet E, Spaldin N A and Rabe K M 2013 Phys. Rev. B 88 174426
Rondinelli J M and Spaldin N A 2010 Phys. Rev. B 82 113402
Torrent M, Jollet F, Bottin F, Zérah G and Gonze X 2008 Comput. Mater. Sci. 42 337
Gonze X et al 2002 Comput. Mater. Sci. 25 478
Gonze X 2005 Z. Kristallogr. Cryst. Mater. 220 558
Gonze X et al 2009 Comput. Phys. Commun. 180 2582
Gonze X et al 2016 Comput. Phys. Commun. 205 106
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
Liechtenstein A, Anisimov V and Zaanen J 1995 Phys. Rev. B 52 R5467
Ribeiro B, Godinho M, Cardoso C, Borges R P and Gasche T P 2013 J. Appl. Phys. 113 083906
Jollet F, Torrent M and Holzwarth N 2014 Comput. Phys. Commun. 185 1246
Diéguez O, Rabe K M and Vanderbilt D 2005 Phys. Rev. B 72 144101
Stokes H T and Hatch D M 2005 J. Appl. Crystallogr. 38 237
Glazer A 1972 Acta Crystallogr. B 28 3384
Schwarz K, Blaha P and Madsen G 2002 Comput. Phys. Commun. 147 71
Dovesi R et al 2014 Int. J. Quantum Chem. 114 1287
Bilc D I, Orlando R, Shaltaf R, Rignanese G M, Íñiguez J and Ghosez P 2008 Phys. Rev. B 77 165107
Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
Heyd J, Scuseria G E and Ernzerhof M 2006 J. Chem. Phys. 124 219906
Schimka L, Harl J and Kresse G 2011 J. Chem. Phys. 134 024116
Mahmoud A, Erba A, El-Kelany K E, Rérat M and Orlando R 2014 Phys. Rev. B 89 045103
Heifets E, Kotomin E A, Bagaturyants A A and Maier J 2015 J. Phys. Chem. Lett. 6 2847
Erba A, El-Kelany K E, Ferrero M, Baraille I and Rérat M 2013 Phys. Rev. B 88 035102
Cherair I, Iles N, Rabahi L and Kellou A 2017 Comput. Mater. Sci. 126 491
Noura H 2014 Superlattices Microstruct. 76 425
Verma A and Kumar A 2012 J. Alloys Compd. 541 210
Li T, Feng Z, Jing C, Hong F, Cao S and Zhang J 2013 Eur. Phys. J. B 86 1
Boukhvalov D W and Solovyev I V 2010 Phys. Rev. B 82 245101
He J and Franchini C 2012 Phys. Rev. B 86 235117
Sawada H, Morikawa Y, Terakura K and Hamada N 1997 Phys. Rev. B 56 12154
Mellan T A, Corà F, Grau-Crespo R and Ismail-Beigi S 2015 Phys. Rev. B 92 085151
Woodward P M 1997 Acta Cryst. B 53 32
Woodward P M 1997 Acta Cryst. B 53 44
Goldschmidt V M 1926 Naturwissenschaften 21 477
Balachandran P V and Rondinelli J M 2013 Phys. Rev. B 88 054101
Maznichenko I V, Ostanin S, Bekenov L V, Antonov V N, Mertig I and Ernst A 2016 Phys. Rev. B 93 024411
Shi Y et al 2013 Nat. Mater. 12 1024
Garcia-Castro A C, Spaldin N A, Romero A H and Bousquet E 2014 Phys. Rev. B 89 104107
Bersuker I B 2006 The Jahn-Teller Effect (Cambridge: Cambridge University Press)
Bersuker I 2017 FlatChem 6 11
Petrosyan A 1984 K, Khachatryan R M and Sharoyanrebecca E G Phys. Status Solidi B 122 725
McNaughton R L, Roemelt M, Chin J M, Schrock R R, Neese F and Hoffman B M 2010 J. Am. Chem. Soc. 132 8645
Rahman G and Sarwar S 2016 Phys. Status Solidi b 253 329
Tsuyama T, Chakraverty S, Macke S, Pontius N, Schüßler-Langeheine C, Hwang H Y, Tokura Y and Wadati H 2016 Phys. Rev. Lett. 116 256402
Jeng H T and Guo G 2002 Phys. Rev. B 65 094429
Friák M, Schindlmayr A and Scheffler M 2007 New J. Phys. 9 5
Mizokawa T, Khomskii D I and Sawatzky G A 1999 Phys. Rev. B 60 7309
Carpenter M A and Howard C J 2009 Acta Crystallogr. B 65 134
Song G and Zhang W 2016 Phys. Rev. B 94 064409