Large and tunable spin-orbit effect of 6 p orbitals through structural cavities in crystals

Fava, Mauro; Lafargue-Dit-Hauret, William; Romero, Aldo H.; Bousquet, Eric

doi:10.1103/PhysRevB.108.L201112

Title: Large and tunable spin-orbit effect of $6 p$ orbitals through structural cavities in crystals

Journal Article · 14 November 2023 · Physical Review. B

DOI: https://doi.org/10.1103/PhysRevB.108.L201112 · OSTI ID:2305568

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0021375

OSTI ID:: 2305568

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Vol. 108 Journal Issue: 20; ISSN 2469-9950

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (61)

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
Influence of Cr 3+ doping on the enhanced dielectric and nonlinear optical features of pyroelectric Pb 5 Ge 3 O 11 single crystals Viennois, R.; Kityk, I. V.; Majchrowski, A. Materials Chemistry and Physics, Vol. 213 https://doi.org/10.1016/j.matchemphys.2018.04.025	journal	July 2018
Topological insulators and superconductors Qi, Xiao-Liang; Zhang, Shou-Cheng Reviews of Modern Physics, Vol. 83, Issue 4 https://doi.org/10.1103/RevModPhys.83.1057	journal	October 2011
Prototype structure of Pb5Ge3O11 Newnham, R. E.; Wolfe, R. W.; Darlington, C. N. W. Journal of Solid State Chemistry, Vol. 6, Issue 3 https://doi.org/10.1016/0022-4596(73)90226-0	journal	March 1973
Visualization of ferroaxial domains in an order-disorder type ferroaxial crystal Hayashida, T.; Uemura, Y.; Kimura, K. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-18408-6	journal	September 2020
Ferroelectric Instability Under Screened Coulomb Interactions Wang, Yong; Liu, Xiaohui; Burton, J. D. Physical Review Letters, Vol. 109, Issue 24 https://doi.org/10.1103/PhysRevLett.109.247601	journal	December 2012
Current-induced spin–orbit torques Gambardella, Pietro; Miron, Ioan Mihai Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 369, Issue 1948 https://doi.org/10.1098/rsta.2010.0336	journal	August 2011
5PbO·3GeO ₂ CRYSTAL; A NEW FERROELECTRIC Iwasaki, Hiroshi; Sugii, Kiyomasa; Yamada, Tomoaki Applied Physics Letters, Vol. 18, Issue 10 https://doi.org/10.1063/1.1653487	journal	May 1971
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
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
Growth of ferroelectric lead germanate single crystal by the vertical Bridgman method Wu, Xianjun; Xu, Jiayue; Xiao, Jingzhong Journal of Crystal Growth, Vol. 263, Issue 1-4 https://doi.org/10.1016/j.jcrysgro.2003.11.002	journal	March 2004
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
Recent developments in the ABINIT software package Gonze, X.; Jollet, F.; Abreu Araujo, F. Computer Physics Communications, Vol. 205 https://doi.org/10.1016/j.cpc.2016.04.003	journal	August 2016
Direct mapping of the formation of a persistent spin helix Walser, M. P.; Reichl, C.; Wegscheider, W. Nature Physics, Vol. 8, Issue 10 https://doi.org/10.1038/nphys2383	journal	August 2012
Pressure, relaxation volume, and elastic interactions in charged simulation cells Bruneval, Fabien; Varvenne, Céline; Crocombette, Jean-Paul Physical Review B, Vol. 91, Issue 2 https://doi.org/10.1103/PhysRevB.91.024107	journal	January 2015
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
Ferroelectric and optical properties of Pb5Ge3O11 and its isomorphous compound Pb5Ge2SiO11 Iwasaki, Hiroshi; Miyazawa, Shintaro; Koizumi, Hideo Journal of Applied Physics, Vol. 43, Issue 12 https://doi.org/10.1063/1.1661044	journal	December 1972
PyProcar: A Python library for electronic structure pre/post-processing Herath, Uthpala; Tavadze, Pedram; He, Xu Computer Physics Communications, Vol. 251 https://doi.org/10.1016/j.cpc.2019.107080	journal	June 2020
Gyrotropic phase transitions Konak, C.; Kopsky, V.; Smutny, F. Journal of Physics C: Solid State Physics, Vol. 11, Issue 12 https://doi.org/10.1088/0022-3719/11/12/012	journal	June 1978
Exact SU(2) Symmetry and Persistent Spin Helix in a Spin-Orbit Coupled System Bernevig, B. Andrei; Orenstein, J.; Zhang, Shou-Cheng Physical Review Letters, Vol. 97, Issue 23 https://doi.org/10.1103/PhysRevLett.97.236601	journal	December 2006
The Abinitproject: Impact, environment and recent developments Gonze, Xavier; Amadon, Bernard; Antonius, Gabriel Computer Physics Communications, Vol. 248 https://doi.org/10.1016/j.cpc.2019.107042	journal	March 2020
Observation of the Spin Hall Effect in Semiconductors Kato, Y. K. Science, Vol. 306, Issue 5703 https://doi.org/10.1126/science.1105514	journal	December 2004
Dissipationless Quantum Spin Current at Room Temperature Murakami, S. Science, Vol. 301, Issue 5638 https://doi.org/10.1126/science.1087128	journal	September 2003
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
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
Theory of the Effect of Spin-Orbit Coupling on Magnetic Resonance in Some Semiconductors Elliott, R. J. Physical Review, Vol. 96, Issue 2 https://doi.org/10.1103/PhysRev.96.266	journal	October 1954
First-principles study of barium titanate under hydrostatic pressure Bousquet, Eric; Ghosez, Philippe Physical Review B, Vol. 74, Issue 18 https://doi.org/10.1103/PhysRevB.74.180101	journal	November 2006
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table van Setten, M. J.; Giantomassi, M.; Bousquet, E. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.012	journal	May 2018
Band structure of gold from many-body perturbation theory Rangel, T.; Kecik, D.; Trevisanutto, P. E. Physical Review B, Vol. 86, Issue 12 https://doi.org/10.1103/PhysRevB.86.125125	journal	September 2012
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
Symmetry Guide to Ferroaxial Transitions Hlinka, J.; Privratska, J.; Ondrejkovic, P. Physical Review Letters, Vol. 116, Issue 17 https://doi.org/10.1103/PhysRevLett.116.177602	journal	April 2016
Magnetic Skyrmion Materials Tokura, Yoshinori; Kanazawa, Naoya Chemical Reviews, Vol. 121, Issue 5 https://doi.org/10.1021/acs.chemrev.0c00297	journal	November 2020
First-principles studies of orbital and spin-orbit properties of GaAs, GaSb, InAs, and InSb zinc-blende and wurtzite semiconductors Gmitra, Martin; Fabian, Jaroslav Physical Review B, Vol. 94, Issue 16 https://doi.org/10.1103/PhysRevB.94.165202	journal	October 2016
g Factors and Spin-Lattice Relaxation of Conduction Electrons Yafet, Y. Solid State Physics https://doi.org/10.1016/S0081-1947(08)60259-3	book	January 1963
One-dimensional lone electron pair micelles in the crystal structure of Pb5(SiO4)(VO4)2 Krivovichev, S. V.; Armbruster, T.; Depmeier, W. Materials Research Bulletin, Vol. 39, Issue 11 https://doi.org/10.1016/j.materresbull.2004.05.002	journal	September 2004
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
Current-induced spin-orbit torques in ferromagnetic and antiferromagnetic systems Manchon, A.; Železný, J.; Miron, I. M. Reviews of Modern Physics, Vol. 91, Issue 3 https://doi.org/10.1103/RevModPhys.91.035004	journal	September 2019
Colloquium: Topological insulators Hasan, M. Z.; Kane, C. L. Reviews of Modern Physics, Vol. 82, Issue 4, p. 3045-3067 https://doi.org/10.1103/RevModPhys.82.3045	journal	November 2010
Neutron Diffraction Study of the Structure of Paraelectric Phase of Pb₅Ge₃O₁₁ Iwata, Yutaka Journal of the Physical Society of Japan, Vol. 43, Issue 3 https://doi.org/10.1143/JPSJ.43.961	journal	September 1977
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
Perspectives of spin-textured ferroelectrics Tao, L. L.; Tsymbal, Evgeny Y. Journal of Physics D: Applied Physics, Vol. 54, Issue 11 https://doi.org/10.1088/1361-6463/abcc25	journal	January 2021
Optical and X-ray photoelectron spectroscopy of PbGeO3 and Pb5Ge3O11 single crystals Sabharwal, S. C.; Jha, S. N. Bulletin of Materials Science, Vol. 33, Issue 4 https://doi.org/10.1007/s12034-010-0060-6	journal	August 2010
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
Computing topological invariants without inversion symmetry Soluyanov, Alexey A.; Vanderbilt, David Physical Review B, Vol. 83, Issue 23 https://doi.org/10.1103/PhysRevB.83.235401	journal	June 2011
Quantum Spin Hall Effect Bernevig, B. Andrei; Zhang, Shou-Cheng Physical Review Letters, Vol. 96, Issue 10 https://doi.org/10.1103/PhysRevLett.96.106802	journal	March 2006
Direct determination of spin–orbit interaction coefficients and realization of the persistent spin helix symmetry Sasaki, A.; Nonaka, S.; Kunihashi, Y. Nature Nanotechnology, Vol. 9, Issue 9 https://doi.org/10.1038/nnano.2014.128	journal	July 2014
Magnetic skyrmions: advances in physics and potential applications Fert, Albert; Reyren, Nicolas; Cros, Vincent Nature Reviews Materials, Vol. 2, Issue 7 https://doi.org/10.1038/natrevmats.2017.31	journal	June 2017
Cubic Rashba Spin-Orbit Interaction of a Two-Dimensional Hole Gas in a Strained- Ge / SiGe Quantum Well Moriya, Rai; Sawano, Kentarou; Hoshi, Yusuke Physical Review Letters, Vol. 113, Issue 8 https://doi.org/10.1103/PhysRevLett.113.086601	journal	August 2014
Spin–orbit coupling effect on energy level splitting and band structure inversion in CsPbBr3 Hussain, Mujtaba; Rashid, Muhammad; Saeed, Faisal Journal of Materials Science, Vol. 56, Issue 1 https://doi.org/10.1007/s10853-020-05298-8	journal	September 2020
Oscillatory effects and the magnetic susceptibility of carriers in inversion layers Bychkov, Yu A.; Rashba, E. I. Journal of Physics C: Solid State Physics, Vol. 17, Issue 33 https://doi.org/10.1088/0022-3719/17/33/015	journal	November 1984
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory Gonze, Xavier; Lee, Changyol Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.10355	journal	April 1997
Perspective: Magnetic skyrmions—Overview of recent progress in an active research field Everschor-Sitte, K.; Masell, J.; Reeve, R. M. Journal of Applied Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.5048972	journal	December 2018
Purely Cubic Spin Splittings with Persistent Spin Textures Zhao, Hong Jian; Nakamura, Hiro; Arras, Rémi Physical Review Letters, Vol. 125, Issue 21 https://doi.org/10.1103/PhysRevLett.125.216405	journal	November 2020
Designing light-element materials with large effective spin-orbit coupling Li, Jiayu; Yao, Qiushi; Wu, Lin Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-28534-y	journal	February 2022
Universal Intrinsic Spin Hall Effect Sinova, Jairo; Culcer, Dimitrie; Niu, Q. Physical Review Letters, Vol. 92, Issue 12 https://doi.org/10.1103/PhysRevLett.92.126603	journal	March 2004
Electrogyration properties of crystals Vlokh, O. G. Ferroelectrics, Vol. 75, Issue 1 https://doi.org/10.1080/00150198708008216	journal	September 1987
Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials Gresch, Dominik; Autès, Gabriel; Yazyev, Oleg V. Physical Review B, Vol. 95, Issue 7 https://doi.org/10.1103/PhysRevB.95.075146	journal	February 2017
Oxide spin-orbitronics: spin–charge interconversion and topological spin textures Trier, Felix; Noël, Paul; Kim, Joo-Von Nature Reviews Materials, Vol. 7, Issue 4 https://doi.org/10.1038/s41578-021-00395-9	journal	November 2021
Coulomb interaction and ferroelectric instability of BaTiO ₃ Ghosez, Ph; Gonze, X.; Michenaud, J. -P Europhysics Letters (EPL), Vol. 33, Issue 9 https://doi.org/10.1209/epl/i1996-00404-8	journal	March 1996
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
Experimental Evidence of t2g Electron-Gas Rashba Interaction Induced by Asymmetric Orbital Hybridization Omar, G. J.; Kong, W. L.; Jani, H. Physical Review Letters, Vol. 129, Issue 18 https://doi.org/10.1103/PhysRevLett.129.187203	journal	October 2022