Rashba-like spin-orbit and strain effects in tetragonal PbTiO3

Arras, R.; Gosteau, J.; Zhao, H. J.; Paillard, C.; Yang, Y.; Bellaiche, L.

doi:10.1103/physrevb.100.174415

Rashba-like spin-orbit and strain effects in tetragonal PbTiO₃

Journal Article · Mon Nov 11 00:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.100.174415· OSTI ID:1801558

Arras, R. ^[1]; Gosteau, J. ^[2]; ^[3]; ^[4]; Yang, Y. ^[5]; Bellaiche, L. ^[3]

Univ. of Toulouse (France); Univ. of Arkansas, Fayetteville, AR (United States); OSTI
Univ. of Toulouse (France)
Univ. of Arkansas, Fayetteville, AR (United States)
Univ. of Arkansas, Fayetteville, AR (United States); Univ. Paris-Saclay, Gif-sur-Yvette (France)
Univ. of Arkansas, Fayetteville, AR (United States); Nanjing Univ. (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing (China)

We performed first-principles calculations of the spin-orbit effect appearing in the electronic structure of the well-known ferroelectric perovskite oxide PbTiO₃ and analyzed the results within group-theory-derived models. In this work we evidenced some non-negligible linear Rasbha spin splittings of the unoccupied $$\mathcal{p}$$ bands of Pb atoms and occupied $$\mathcal{p}$$ bands of oxygen atoms. Our calculations also show that a cubic spin splitting is present for the unoccupied $$d_{xy}$$ bands of Ti atoms. All these spin-orbit effects lead to complex spin textures reversible by switching the electric polarization, which could be used for future spinorbitronic applications. Our results also demonstrate how applying epitaxial strain could be envisaged to tune these properties by changing the relative energy of some of the bands or the magnitude of the linear/cubic coefficients describing the spin splitting.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Arkansas, Fayetteville, AR (United States)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); US Army Research Office (ARO); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0002220

OSTI ID:: 1801558

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 17 Vol. 100; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (74)

Electric Control of the Giant Rashba Effect in Bulk GeTe Di Sante, Domenico; Barone, Paolo; Bertacco, Riccardo Advanced Materials, Vol. 25, Issue 4 https://doi.org/10.1002/adma.201203199	journal	October 2012
Giant Rashba-Type Spin Splitting in Ferroelectric GeTe(111) Liebmann, Marcus; Rinaldi, Christian; Di Sante, Domenico Advanced Materials, Vol. 28, Issue 3 https://doi.org/10.1002/adma.201503459	journal	November 2015
Interplay of Rashba/Dresselhaus spin splittings probed by photogalvanic spectroscopy -A review: Interplay of Rashba/Dresselhaus spin splittings Ganichev, Sergey D.; Golub, Leonid E. physica status solidi (b), Vol. 251, Issue 9 https://doi.org/10.1002/pssb.201350261	journal	March 2014
Spin--Orbit Coupling Effects in Two-Dimensional Electron and Hole Systems Winkler, Roland; Höhler, Gerhard; Kühn, Johann H. Springer Tracts in Modern Physics, Vol. 191 https://doi.org/10.1007/b13586	book	January 2003
Spin polarization of conduction electrons induced by electric current in two-dimensional asymmetric electron systems Edelstein, V. M. Solid State Communications, Vol. 73, Issue 3 https://doi.org/10.1016/0038-1098(90)90963-C	journal	January 1990
In situ photoelectron study of the (Ba,Sr)TiO3/RuO2 contact formation Schafranek, Robert; Schaffner, Judith; Klein, Andreas Journal of the European Ceramic Society, Vol. 30, Issue 2 https://doi.org/10.1016/j.jeurceramsoc.2009.05.009	journal	January 2010
Rashba and Dresselhaus Couplings in Halide Perovskites: Accomplishments and Opportunities for Spintronics and Spin–Orbitronics Kepenekian, Mikaël; Even, Jacky The Journal of Physical Chemistry Letters, Vol. 8, Issue 14 https://doi.org/10.1021/acs.jpclett.7b01015	journal	July 2017
Ferroelectric Control of the Spin Texture in GeTe Rinaldi, Christian; Varotto, Sara; Asa, Marco Nano Letters, Vol. 18, Issue 5 https://doi.org/10.1021/acs.nanolett.7b04829	journal	January 2018
Polarization Control of the Interface Ferromagnetic to Antiferromagnetic Phase Transition in Co/Pb(Zr,Ti)O ₃ Arras, Rémi; Cherifi-Hertel, Salia ACS Applied Materials & Interfaces, Vol. 11, Issue 37 https://doi.org/10.1021/acsami.9b08906	journal	August 2019
Spin-to-charge conversion using Rashba coupling at the interface between non-magnetic materials Sánchez, J. C. Rojas; Vila, L.; Desfonds, G. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3944	journal	December 2013
Giant Rashba-type spin splitting in bulk BiTeI Ishizaka, K.; Bahramy, M. S.; Murakawa, H. Nature Materials, Vol. 10, Issue 7 https://doi.org/10.1038/nmat3051	journal	June 2011
New perspectives for Rashba spin–orbit coupling Manchon, A.; Koo, H. C.; Nitta, J. Nature Materials, Vol. 14, Issue 9 https://doi.org/10.1038/nmat4360	journal	August 2015
Highly efficient and tunable spin-to-charge conversion through Rashba coupling at oxide interfaces Lesne, E.; Fu, Yu; Oyarzun, S. Nature Materials, Vol. 15, Issue 12 https://doi.org/10.1038/nmat4726	journal	August 2016
Persistent spin texture enforced by symmetry Tao, L. L.; Tsymbal, Evgeny Y. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05137-0	journal	July 2018
Interface-based tuning of Rashba spin-orbit interaction in asymmetric oxide heterostructures with 3d electrons Lin, Weinan; Li, Lei; Doğan, Fatih Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10961-z	journal	July 2019
Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys Mu, Sai; Samolyuk, German D.; Wimmer, Sebastian npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-018-0138-z	journal	January 2019
Quantum materials for spin and charge conversion Han, Wei; Otani, YoshiChika; Maekawa, Sadamichi npj Quantum Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41535-018-0100-9	journal	May 2018
Rationalizing and engineering Rashba spin-splitting in ferroelectric oxides Djani, Hania; Garcia-Castro, Andres Camilo; Tong, Wen-Yi npj Quantum Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41535-019-0190-z	journal	September 2019
The influence of the Rashba effect Stranks, Samuel D.; Plochocka, Paulina Nature Materials, Vol. 17, Issue 5 https://doi.org/10.1038/s41563-018-0067-8	journal	April 2018
Scalable energy-efficient magnetoelectric spin–orbit logic Manipatruni, Sasikanth; Nikonov, Dmitri E.; Lin, Chia-Ching Nature, Vol. 565, Issue 7737 https://doi.org/10.1038/s41586-018-0770-2	journal	December 2018
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Electronic analog of the electro‐optic modulator Datta, Supriyo; Das, Biswajit Applied Physics Letters, Vol. 56, Issue 7 https://doi.org/10.1063/1.102730	journal	February 1990
Evidence of ferroelectricity weakening in the polycrystalline PbTiO ₃ thin films Sun, Li; Chen, Yan‐Feng; Ma, Wen‐Hui Applied Physics Letters, Vol. 68, Issue 26 https://doi.org/10.1063/1.115987	journal	June 1996
Strain-tunable ferroelectricity and its control of Rashba effect in KTaO ₃ Tao, L. L.; Wang, J. Journal of Applied Physics, Vol. 120, Issue 23 https://doi.org/10.1063/1.4972198	journal	December 2016
Tunneling anomalous Hall effect in a ferroelectric tunnel junction Zhuravlev, M. Ye.; Alexandrov, Artem; Tao, L. L. Applied Physics Letters, Vol. 113, Issue 17 https://doi.org/10.1063/1.5051629	journal	October 2018
Energy band alignment between Pb(Zr,Ti)O ₃ and high and low work function conducting oxides—from hole to electron injection Chen, F.; Schafranek, R.; Li, S. Journal of Physics D: Applied Physics, Vol. 43, Issue 29 https://doi.org/10.1088/0022-3727/43/29/295301	journal	July 2010
Quantum transport in Rashba spin–orbit materials: a review Bercioux, Dario; Lucignano, Procolo Reports on Progress in Physics, Vol. 78, Issue 10 https://doi.org/10.1088/0034-4885/78/10/106001	journal	September 2015
Prediction of novel interface-driven spintronic effects Bhattacharjee, Satadeep; Singh, Surendra; Wang, D. Journal of Physics: Condensed Matter, Vol. 26, Issue 31 https://doi.org/10.1088/0953-8984/26/31/315008	journal	June 2014
Focus on the Rashba effect Bihlmayer, G.; Rader, O.; Winkler, R. New Journal of Physics, Vol. 17, Issue 5 https://doi.org/10.1088/1367-2630/17/5/050202	journal	May 2015
Spin-Orbit Coupling Effects in Zinc Blende Structures Dresselhaus, G. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.580	journal	October 1955
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Theory of polarization of crystalline solids King-Smith, R. D.; Vanderbilt, David Physical Review B, Vol. 47, Issue 3 https://doi.org/10.1103/PhysRevB.47.1651	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First-principles study of ( BiScO 3 ) 1 − x − ( PbTiO 3 ) x piezoelectric alloys Íñiguez, Jorge; Vanderbilt, David; Bellaiche, L. Physical Review B, Vol. 67, Issue 22 https://doi.org/10.1103/PhysRevB.67.224107	journal	June 2003
Surface states, surface potentials, and segregation at surfaces of tin-doped In 2 O 3 Gassenbauer, Y.; Schafranek, R.; Klein, A. Physical Review B, Vol. 73, Issue 24 https://doi.org/10.1103/PhysRevB.73.245312	journal	June 2006
Ab initio study of the critical thickness for ferroelectricity in ultrathin Pt ∕ PbTiO 3 ∕ Pt films Umeno, Yoshitaka; Meyer, Bernd; Elsässer, Christian Physical Review B, Vol. 74, Issue 6 https://doi.org/10.1103/PhysRevB.74.060101	journal	August 2006
Magnetic phase transition in two-phase multiferroics predicted from first principles Fechner, M.; Maznichenko, I. V.; Ostanin, S. Physical Review B, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevB.78.212406	journal	December 2008
Assessing the performance of recent density functionals for bulk solids Csonka, Gábor I.; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155107	journal	April 2009
Origin of giant bulk Rashba splitting: Application to BiTeI Bahramy, M. S.; Arita, R.; Nagaosa, N. Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.041202	journal	July 2011
PbTiO 3 /SrTiO 3 interface: Energy band alignment and its relation to the limits of Fermi level variation Schafranek, Robert; Li, Shunyi; Chen, Feng Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045317	journal	July 2011
Higher-order contributions to the Rashba-Bychkov effect with application to the Bi/Ag(111) surface alloy Vajna, Sz.; Simon, E.; Szilva, A. Physical Review B, Vol. 85, Issue 7 https://doi.org/10.1103/PhysRevB.85.075404	journal	February 2012
Epitaxial short-period PbTiO 3 /BiFeO 3 superlattices studied by first-principles calculations Yang, Yurong; Stengel, Massimiliano; Ren, Wei Physical Review B, Vol. 86, Issue 14 https://doi.org/10.1103/PhysRevB.86.144114	journal	October 2012
Theory of spin-orbit coupling at LaAlO 3 /SrTiO 3 interfaces and SrTiO 3 surfaces Zhong, Zhicheng; Tóth, Anna; Held, Karsten Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.161102	journal	April 2013
Hybrid Hartree-Fock density functional study of charged point defects in ferroelectric PbTiO 3 Shimada, Takahiro; Ueda, Taku; Wang, Jie Physical Review B, Vol. 87, Issue 17 https://doi.org/10.1103/PhysRevB.87.174111	journal	May 2013
Magnetoelectric properties of the Co / PbZr x Ti 1 − x O 3 (001) interface studied from first principles Borisov, V. S.; Ostanin, S.; Maznichenko, I. V. Physical Review B, Vol. 89, Issue 5 https://doi.org/10.1103/PhysRevB.89.054436	journal	February 2014
Origin of tunnel electroresistance effect in PbTi O 3 -based multiferroic tunnel junctions Quindeau, Andy; Borisov, Vladislav; Fina, Ignasi Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035130	journal	July 2015
Theoretical study of the cubic Rashba effect at the SrTiO 3 (001) surfaces Shanavas, K. V. Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045108	journal	January 2016
Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe 1 − x Co x alloys Steiner, Soner; Khmelevskyi, Sergii; Marsmann, Martijn Physical Review B, Vol. 93, Issue 22 https://doi.org/10.1103/PhysRevB.93.224425	journal	June 2016
Rashba-Dresselhaus spin-splitting in the bulk ferroelectric oxide BiAlO 3 da Silveira, Luiz Gustavo Davanse; Barone, Paolo; Picozzi, Silvia Physical Review B, Vol. 93, Issue 24 https://doi.org/10.1103/PhysRevB.93.245159	journal	June 2016
Reversible spin texture in ferroelectric Hf O 2 Tao, L. L.; Paudel, Tula R.; Kovalev, Alexey A. Physical Review B, Vol. 95, Issue 24 https://doi.org/10.1103/PhysRevB.95.245141	journal	June 2017
Meta-screening and permanence of polar distortion in metallized ferroelectrics Zhao, Hong Jian; Filippetti, Alessio; Escorihuela-Sayalero, Carlos Physical Review B, Vol. 97, Issue 5 https://doi.org/10.1103/PhysRevB.97.054107	journal	February 2018
Tunable Rashba Spin-Orbit Interaction at Oxide Interfaces Caviglia, A. D.; Gabay, M.; Gariglio, S. Physical Review Letters, Vol. 104, Issue 12, Article No. 126803 https://doi.org/10.1103/PhysRevLett.104.126803	journal	March 2010
Experimental Evidence of Cubic Rashba Effect in an Inversion-Symmetric Oxide Nakamura, H.; Koga, T.; Kimura, T. Physical Review Letters, Vol. 108, Issue 20 https://doi.org/10.1103/PhysRevLett.108.206601	journal	May 2012
Intertwined Rashba, Dirac, and Weyl Fermions in Hexagonal Hyperferroelectrics Di Sante, Domenico; Barone, Paolo; Stroppa, Alessandro Physical Review Letters, Vol. 117, Issue 7 https://doi.org/10.1103/PhysRevLett.117.076401	journal	August 2016
Electrically Switchable and Tunable Rashba-Type Spin Splitting in Covalent Perovskite Oxides Varignon, Julien; Santamaria, Jacobo; Bibes, Manuel Physical Review Letters, Vol. 122, Issue 11 https://doi.org/10.1103/PhysRevLett.122.116401	journal	March 2019
Photoinduced Phase Transitions in Ferroelectrics Paillard, Charles; Torun, Engin; Wirtz, Ludger Physical Review Letters, Vol. 123, Issue 8 https://doi.org/10.1103/PhysRevLett.123.087601	journal	August 2019
Spin Splitting of an Au(111) Surface State Band Observed with Angle Resolved Photoelectron Spectroscopy LaShell, S.; McDougall, B. A.; Jensen, E. Physical Review Letters, Vol. 77, Issue 16, p. 3419-3422 https://doi.org/10.1103/PhysRevLett.77.3419	journal	October 1996
Lattice parameters and birefringence in PbTiO ₃ single crystals Mabud, S. A.; Glazer, A. M. Journal of Applied Crystallography, Vol. 12, Issue 1 https://doi.org/10.1107/S0021889879011754	journal	February 1979
Bilbao Crystallographic Server. II. Representations of crystallographic point groups and space groups Aroyo, Mois I.; Kirov, Asen; Capillas, Cesar Acta Crystallographica Section A Foundations of Crystallography, Vol. 62, Issue 2 https://doi.org/10.1107/S0108767305040286	journal	March 2006
Binding properties between ferroic oxides and metals Pankoke, V.; Gemming, S. The European Physical Journal B, Vol. 67, Issue 1 https://doi.org/10.1140/epjb/e2009-00008-8	journal	January 2009
Strain Induced k-Linear Spin Splitting in III-V Semiconductors Skierkowski, A.; Majewski, J. A. Acta Physica Polonica A, Vol. 112, Issue 2 https://doi.org/10.12693/APhysPolA.112.455	journal	August 2007
Bilbao Crystallographic Server: I. Databases and crystallographic computing programs Aroyo, Mois Ilia; Perez-Mato, Juan Manuel; Capillas, Cesar Zeitschrift für Kristallographie - Crystalline Materials, Vol. 221, Issue 1 https://doi.org/10.1524/zkri.2006.221.1.15	journal	January 2006
The influence of the Rashba effect. Stranks, Samuel; Plochocka, Paulina Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.27213	text	January 2018
Origin of giant bulk Rashba splitting: Application to BiTeI Bahramy, M. S.; Arita, R.; Nagaosa, N. arXiv https://doi.org/10.48550/arxiv.1105.2757	text	January 2011
Prediction of novel interface-driven spintronic effects Bhattacharjee, Satadeep; Singh, Surendra; Wang, Dawei arXiv https://doi.org/10.48550/arxiv.1405.7142	text	January 2014
New Perspectives for Rashba Spin-Orbit Coupling Manchon, A.; Koo, H. C.; Nitta, J. arXiv https://doi.org/10.48550/arxiv.1507.02408	text	January 2015
Intertwined Rashba, Dirac and Weyl Fermions in Hexagonal Hyperferroelectrics Di Sante, Domenico; Barone, Paolo; Stroppa, Alessandro arXiv https://doi.org/10.48550/arxiv.1601.03643	text	January 2016
Highly efficient and tuneable spin-to-charge conversion through Rashba coupling at oxide interfaces Lesne, E.; Fu, Y.; Oyarzun, S. arXiv https://doi.org/10.48550/arxiv.1609.06464	text	January 2016
Persistent spin texture enforced by symmetry Tao, L. L.; Tsymbal, Evgeny Y. arXiv https://doi.org/10.48550/arxiv.1803.02964	text	January 2018
Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys Mu, Sai; Samolyuk, G. D.; Wimmer, S. arXiv https://doi.org/10.48550/arxiv.1806.03785	text	January 2018
Interplay of Rashba/Dresselhaus spin splittings probed by photogalvanic spectroscopy –A review Ganichev, Sergey; Golub, Leonid E. Universität Regensburg https://doi.org/10.5283/epub.34931	text	January 2014
Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys Mu, Sai; Samolyuk, German D.; Wimmer, Sebastian Universität Regensburg https://doi.org/10.5283/epub.40392	text	January 2019

Similar Records

Large spin splittings due to the orbital degree of freedom and spin textures in a ferroelectric nitride perovskite

Journal Article · Sun Jul 19 20:00:00 EDT 2020 · Physical Review B · OSTI ID:1801560

Tunneling magnetoresistance and electroresistance in Fe/PbTiO{sub 3}/Fe multiferroic tunnel junctions

Journal Article · Sun Aug 21 00:00:00 EDT 2016 · Journal of Applied Physics · OSTI ID:22598901

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Materials Science
Physics

Rashba-like spin-orbit and strain effects in tetragonal PbTiO3

Citation Formats

References (74)

Similar Records

Related Subjects

Rashba-like spin-orbit and strain effects in tetragonal PbTiO₃