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

Zhao, Hong Jian; Chen, Peng; Paillard, Charles; Arras, Rémi; Fang, Yue-Wen; Li, Xu; Gosteau, Julien; Yang, Yurong; Bellaiche, Laurent

doi:10.1103/physrevb.102.041203

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

Journal Article · Mon Jul 20 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.041203· OSTI ID:1801560

^[1]; Chen, Peng ^[2]; ^[3]; Arras, Rémi ^[4]; ^[5]; Li, Xu ^[6]; Gosteau, Julien ^[4]; Yang, Yurong ^[6]; Bellaiche, Laurent ^[2]

Univ. of Arkansas, Fayetteville, AR (United States); OSTI
Univ. of Arkansas, Fayetteville, AR (United States)
CentraleSupélec, Gif-sur-Yvette (France); National Centre for Scientific Research-Mixed Organizations (CNRS-UMR), Paris (France); Univ. Paris-Saclay, Gif-sur-Yvette (France)
Univ. of Toulouse (France); Centre National de la Recherche Scientifique (CNRS), Toulouse (France)
Kyoto Univ. (Japan)
Nanjing Univ. (China)

First-principles simulations are conducted to predict that ferroelectric nitride perovskite LaWN₃ not only exhibits large spin splittings (2.7 eV Å) but also possesses unique spin textures for some of its conduction levels. Such spin splittings around the Γ and L points cannot be interpreted as a typical mixture of Rashba or Dresselhaus configurations but rather require the development of four-band $$\textit{k ∙ p}$$ models with high-order terms. We further identify that, for some bands, spin splittings can be greatly contributed by the pure orbital degree of freedom (PODF), a unique character of our four-band Hamiltonian compared to the traditional two-band version. The concept of PODF-enhanced spin splittings paves a way for designing materials with large spin splittings. Moreover, the energy levels possessing such large splittings and complex spin textures can be brought close to the conduction-band minimum by applying epitaxial strain.

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); US Department of the Navy, Office of Naval Research (ONR); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0002220

OSTI ID:: 1801560

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 4 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (49)

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
Synthesis of Lanthanum Tungsten Oxynitride Perovskite Thin Films Talley, Kevin R.; Mangum, John; Perkins, Craig L. Advanced Electronic Materials, Vol. 5, Issue 7 https://doi.org/10.1002/aelm.201900214	journal	May 2019
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Band structure diagram paths based on crystallography Hinuma, Yoyo; Pizzi, Giovanni; Kumagai, Yu Computational Materials Science, Vol. 128 https://doi.org/10.1016/j.commatsci.2016.10.015	journal	February 2017
Prediction of Stable Nitride Perovskites Sarmiento-Pérez, Rafael; Cerqueira, Tiago F. T.; Körbel, Sabine Chemistry of Materials, Vol. 27, Issue 17 https://doi.org/10.1021/acs.chemmater.5b02026	journal	August 2015
Emergence of the persistent spin helix in semiconductor quantum wells Koralek, J. D.; Weber, C. P.; Orenstein, J. Nature, Vol. 458, Issue 7238 https://doi.org/10.1038/nature07871	journal	April 2009
Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites Stroppa, Alessandro; Di Sante, Domenico; Barone, Paolo Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6900	journal	December 2014
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
Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide He, Jiangang; Di Sante, Domenico; Li, Ronghan Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-017-02814-4	journal	February 2018
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
Band splitting with vanishing spin polarizations in noncentrosymmetric crystals Liu, Kai; Luo, Wei; Ji, Junyi Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-13197-z	journal	November 2019
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
Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations Körbel, Sabine; Marques, Miguel A. L.; Botti, Silvana Journal of Materials Chemistry C, Vol. 4, Issue 15 https://doi.org/10.1039/C5TC04172D	journal	January 2016
Improved hybrid functional for solids: The HSEsol functional Schimka, Laurids; Harl, Judith; Kresse, Georg The Journal of Chemical Physics, Vol. 134, Issue 2 https://doi.org/10.1063/1.3524336	journal	January 2011
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Switchable S = 1/2 and J = 1/2 Rashba bands in ferroelectric halide perovskites Kim, M.; Im, J.; Freeman, A. J. Proceedings of the National Academy of Sciences, Vol. 111, Issue 19 https://doi.org/10.1073/pnas.1405780111	journal	April 2014
Ternary nitride semiconductors in the rocksalt crystal structure Bauers, Sage R.; Holder, Aaron; Sun, Wenhao Proceedings of the National Academy of Sciences, Vol. 116, Issue 30 https://doi.org/10.1073/pnas.1904926116	journal	July 2019
Predicted energetics and properties of rare-earth ferrites films grown on cubic (1 1 1)- and hexagonal (0 0 0 1)-oriented substrates Zhao, Hong Jian; Xu, Changsong; Yang, Yurong Journal of Physics: Condensed Matter, Vol. 27, Issue 48 https://doi.org/10.1088/0953-8984/27/48/485901	journal	November 2015
Rashba-like spin-orbit and strain effects in tetragonal PbTiO 3 Arras, R.; Gosteau, J.; Zhao, H. J. Physical Review B, Vol. 100, Issue 17 https://doi.org/10.1103/PhysRevB.100.174415	journal	November 2019
Bulk Rashba effect in multiferroics: A theoretical prediction for BiCoO 3 Yamauchi, Kunihiko; Barone, Paolo; Picozzi, Silvia Physical Review B, Vol. 100, Issue 24 https://doi.org/10.1103/PhysRevB.100.245115	journal	December 2019
Origin of Rashba-Dresselhaus effect in the ferroelectric nitride perovskite LaWN 3 Bandyopadhyay, Subhadeep; Paul, Atanu; Dasgupta, I. Physical Review B, Vol. 101, Issue 1 https://doi.org/10.1103/PhysRevB.101.014109	journal	January 2020
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
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
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Spin-Hall transport of heavy holes in III-V semiconductor quantum wells Schliemann, John; Loss, Daniel Physical Review B, Vol. 71, Issue 8 https://doi.org/10.1103/PhysRevB.71.085308	journal	February 2005
Invariant expansion for the trigonal band structure of graphene Winkler, R.; Zülicke, U. Physical Review B, Vol. 82, Issue 24 https://doi.org/10.1103/PhysRevB.82.245313	journal	December 2010
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
Engineering relativistic effects in ferroelectric SnTe Plekhanov, E.; Barone, P.; Di Sante, D. Physical Review B, Vol. 90, Issue 16 https://doi.org/10.1103/PhysRevB.90.161108	journal	October 2014
Observation of topological transition of Fermi surface from a spindle torus to a torus in bulk Rashba spin-split BiTeCl Xiang, Fei-Xiang; Wang, Xiao-Lin; Veldhorst, Menno Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035123	journal	July 2015
Class of Rashba ferroelectrics in hexagonal semiconductors Narayan, Awadhesh Physical Review B, Vol. 92, Issue 22 https://doi.org/10.1103/PhysRevB.92.220101	journal	December 2015
Ferroelectricity in corundum derivatives Ye, Meng; Vanderbilt, David Physical Review B, Vol. 93, Issue 13 https://doi.org/10.1103/PhysRevB.93.134303	journal	April 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
Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN 3 Fang, Yue-Wen; Fisher, Craig A. J.; Kuwabara, Akihide Physical Review B, Vol. 95, Issue 1 https://doi.org/10.1103/PhysRevB.95.014111	journal	January 2017
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
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Strongly Spin-Orbit Coupled Two-Dimensional Electron Gas Emerging near the Surface of Polar Semiconductors Sakano, M.; Bahramy, M. S.; Katayama, A. Physical Review Letters, Vol. 110, Issue 10 https://doi.org/10.1103/PhysRevLett.110.107204	journal	March 2013
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Dirac Semimetals in Two Dimensions Young, Steve M.; Kane, Charles L. Physical Review Letters, Vol. 115, Issue 12 https://doi.org/10.1103/PhysRevLett.115.126803	journal	September 2015
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
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Nonballistic Spin-Field-Effect Transistor Schliemann, John; Egues, J. Carlos; Loss, Daniel Physical Review Letters, Vol. 90, Issue 14 https://doi.org/10.1103/PhysRevLett.90.146801	journal	April 2003
Persistent spin helix in Rashba-Dresselhaus ferroelectric CsBiNb 2 O 7 Autieri, Carmine; Barone, Paolo; Sławińska, Jagoda Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/PhysRevMaterials.3.084416	journal	August 2019
FINDSYM : program for identifying the space-group symmetry of a crystal Stokes, Harold T.; Hatch, Dorian M. Journal of Applied Crystallography, Vol. 38, Issue 1 https://doi.org/10.1107/S0021889804031528	journal	January 2005
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Matplotlib: A 2D Graphics Environment Hunter, John D. Computing in Science & Engineering, Vol. 9, Issue 3 https://doi.org/10.1109/MCSE.2007.55	journal	January 2007
Ferroelectric Rashba semiconductors as a novel class of multifunctional materials Picozzi, Silvia Frontiers in Physics, Vol. 2 https://doi.org/10.3389/fphy.2014.00010	journal	January 2014

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