Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques

Hill, Daniel; Shotton, Justin; Ullrich, Carsten A.

doi:10.1103/physrevb.107.115134

Title: Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques

Journal Article · 16 March 2023 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.107.115134 · OSTI ID:1969018

^[1];

^[1]

Univ. of Missouri, Columbia, MO (United States)

In spin-density functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular, they can give rise to local torques on the magnetization, which are absent in standard local and semilocal approximations. Here, exact benchmark solutions for a five-site extended Hubbard lattice at half filling and in the presence of spin-orbit coupling are compared with SDFT results obtained using orbital-dependent exchange-only approximations. The magnetization dynamics following short-pulse excitations is found to be reasonably well described in the exchange-only approximation for weak to moderate interactions. For stronger interactions and near transitions between magnetically ordered and frustrated phases, exchange and correlation torques tend to compensate each other and must both be accounted for.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0019109

OSTI ID:: 1969018

Alternate ID(s):: OSTI ID: 2229032; OSTI ID: 2229102

Journal Information:: Physical Review. B, Vol. 107, Issue 11; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

Transverse Spin-Gradient Functional for Noncollinear Spin-Density-Functional Theory Eich, F. G.; Gross, E. K. U. Physical Review Letters, Vol. 111, Issue 15 https://doi.org/10.1103/PhysRevLett.111.156401	journal	October 2013
Hubbard Trimer with Spin–Orbit Coupling: Hartree–Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian Ghassemi Tabrizi, Shadan; Arbuznikov, Alexei V.; Kaupp, Martin The Journal of Physical Chemistry A, Vol. 123, Issue 12 https://doi.org/10.1021/acs.jpca.8b11959	journal	February 2019
Time-Dependent Optimized Effective Potential Ullrich, C. A.; Gossmann, U. J.; Gross, E. K. U. Physical Review Letters, Vol. 74, Issue 6 https://doi.org/10.1103/PhysRevLett.74.872	journal	February 1995
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism Gunnarsson, O.; Lundqvist, B. I. Physical Review B, Vol. 13, Issue 10 https://doi.org/10.1103/PhysRevB.13.4274	journal	May 1976
Interaction-driven exotic quantum phases in spin-orbit-coupled spin-1 bosons Pixley, J. H.; Natu, Stefan S.; Spielman, I. B. Physical Review B, Vol. 93, Issue 8 https://doi.org/10.1103/PhysRevB.93.081101	journal	February 2016
Quantum spin liquid states Zhou, Yi; Kanoda, Kazushi; Ng, Tai-Kai Reviews of Modern Physics, Vol. 89, Issue 2 https://doi.org/10.1103/RevModPhys.89.025003	journal	April 2017
Skyrmion Dynamics in the Presence of Deformation Chen, Zehan; Zhang, Xichao; Zhou, Yan Physical Review Applied, Vol. 17, Issue 1 https://doi.org/10.1103/PhysRevApplied.17.L011002	journal	January 2022
Real-Time Electron Dynamics with Exact-Exchange Time-Dependent Density-Functional Theory Wijewardane, H. O.; Ullrich, C. A. Physical Review Letters, Vol. 100, Issue 5 https://doi.org/10.1103/PhysRevLett.100.056404	journal	February 2008
All-optical spin switching: A new frontier in femtomagnetism — A short review and a simple theory Zhang, G. P.; Latta, T.; Babyak, Z. Modern Physics Letters B, Vol. 30, Issue 21 https://doi.org/10.1142/S0217984916300052	journal	August 2016
Noncollinear density functional theory having proper invariance and local torque properties Bulik, Ireneusz W.; Scalmani, Giovanni; Frisch, Michael J. Physical Review B, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevB.87.035117	journal	January 2013
Noncollinear magnetism in density functional calculations Peralta, Juan E.; Scuseria, Gustavo E.; Frisch, Michael J. Physical Review B, Vol. 75, Issue 12 https://doi.org/10.1103/PhysRevB.75.125119	journal	March 2007
Fundamentals of Magnonics Rezende, Sergio M. Lecture Notes in Physics https://doi.org/10.1007/978-3-030-41317-0	book	January 2020
Topological properties and dynamics of magnetic skyrmions Nagaosa, Naoto; Tokura, Yoshinori Nature Nanotechnology, Vol. 8, Issue 12 https://doi.org/10.1038/nnano.2013.243	journal	December 2013
Single-band Hubbard model with spin-orbit coupling Kaplan, T. A. Zeitschrift f�r Physik B Condensed Matter, Vol. 49, Issue 4 https://doi.org/10.1007/BF01301591	journal	December 1983
Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT Krieger, K.; Dewhurst, J. K.; Elliott, P. Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00621	journal	September 2015
Spin Currents and Spin Dynamics in Time-Dependent Density-Functional Theory Capelle, K.; Vignale, G.; Györffy, B. L. Physical Review Letters, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevLett.87.206403	journal	October 2001
Spin angular gradient approximation in the density functional theory Katsnelson, M. I.; Antropov, V. P. Physical Review B, Vol. 67, Issue 14 https://doi.org/10.1103/PhysRevB.67.140406	journal	April 2003
Magnetism in step with light Bovensiepen, Uwe Nature Physics, Vol. 5, Issue 7 https://doi.org/10.1038/nphys1322	journal	July 2009
Beyond skyrmions: Review and perspectives of alternative magnetic quasiparticles Göbel, Börge; Mertig, Ingrid; Tretiakov, Oleg A. Physics Reports, Vol. 895 https://doi.org/10.1016/j.physrep.2020.10.001	journal	February 2021
Ultrafast Electron Correlations and Memory Effects at Work: Femtosecond Demagnetization in Ni Acharya, Shree Ram; Turkowski, Volodymyr; Zhang, G. P. Physical Review Letters, Vol. 125, Issue 1 https://doi.org/10.1103/PhysRevLett.125.017202	journal	June 2020
Atomistic Spin Dynamics: Foundations and Applications Eriksson, Olle; Bergman, Anders; Bergqvist, Lars Oxford Scholarship Online https://doi.org/10.1093/oso/9780198788669.001.0001	book	May 2017
Noncollinear magnetism in itinerant-electron systems: Theory and applications Sandratskii, L. M. Advances in Physics, Vol. 47, Issue 1 https://doi.org/10.1080/000187398243573	journal	January 1998
Ultrafast demagnetizing fields from first principles Simoni, Jacopo; Stamenova, Maria; Sanvito, Stefano Physical Review B, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevB.95.024412	journal	January 2017
A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation Scalmani, Giovanni; Frisch, Michael J. Journal of Chemical Theory and Computation, Vol. 8, Issue 7 https://doi.org/10.1021/ct300441z	journal	June 2012
Spintronics: Fundamentals and applications Žutić, Igor; Fabian, Jaroslav; Das Sarma, S. Reviews of Modern Physics, Vol. 76, Issue 2 https://doi.org/10.1103/RevModPhys.76.323	journal	April 2004
Ultrafast reduction of exchange splitting in ferromagnetic nickel Zhang, G. P.; Bai, Y. H.; George, Thomas F. Journal of Physics: Condensed Matter, Vol. 28, Issue 23 https://doi.org/10.1088/0953-8984/28/23/236004	journal	May 2016
U ( 1 ) × SU ( 2 ) gauge invariance made simple for density functional approximations Pittalis, S.; Vignale, G.; Eich, F. G. Physical Review B, Vol. 96, Issue 3 https://doi.org/10.1103/PhysRevB.96.035141	journal	July 2017
Spin liquids in frustrated magnets Balents, Leon Nature, Vol. 464, Issue 7286 https://doi.org/10.1038/nature08917	journal	March 2010
Imaginary-Time Time-Dependent Density Functional Theory and Its Application for Robust Convergence of Electronic States Flamant, Cedric; Kolesov, Grigory; Manousakis, Efstratios Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00617	journal	September 2019
(Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer Ullrich, Carsten A. Physical Review A, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevA.100.012516	journal	July 2019
Quantum spin liquids Broholm, C.; Cava, R. J.; Kivelson, S. A. Science, Vol. 367, Issue 6475 https://doi.org/10.1126/science.aay0668	journal	January 2020
Time-Dependent Magnons from First Principles Tancogne-Dejean, N.; Eich, F. G.; Rubio, A. Journal of Chemical Theory and Computation, Vol. 16, Issue 2 https://doi.org/10.1021/acs.jctc.9b01064	journal	January 2020
Orbital-dependent density functionals: Theory and applications Kümmel, Stephan; Kronik, Leeor Reviews of Modern Physics, Vol. 80, Issue 1 https://doi.org/10.1103/RevModPhys.80.3	journal	January 2008
Chiral magnetism: a geometric perspective Hill, Daniel; Slastikov, Valeriy; Tchernyshyov, Oleg SciPost Physics, Vol. 10, Issue 3 https://doi.org/10.21468/SciPostPhys.10.3.078	journal	January 2021
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory Krieger, J. B.; Li, Yan; Iafrate, G. J. Physical Review A, Vol. 45, Issue 1 https://doi.org/10.1103/PhysRevA.45.101	journal	January 1992
Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory Sharma, S.; Gross, E. K. U.; Sanna, A. Journal of Chemical Theory and Computation, Vol. 14, Issue 3 https://doi.org/10.1021/acs.jctc.7b01049	journal	February 2018
Density functional for noncollinear magnetic systems Kleinman, Leonard Physical Review B, Vol. 59, Issue 5 https://doi.org/10.1103/PhysRevB.59.3314	journal	February 1999
Effect of exchange-correlation spin–torque on spin dynamics Dewhurst, John Kay; Sanna, Antonio; Sharma, Sangeeta The European Physical Journal B, Vol. 91, Issue 10 https://doi.org/10.1140/epjb/e2018-90146-1	journal	October 2018
Potential in spin-density-functional theory of noncollinear magnetism determined by the many-electron ground state Gidopoulos, Nikitas I. Physical Review B, Vol. 75, Issue 13 https://doi.org/10.1103/PhysRevB.75.134408	journal	April 2007
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
First-Principles Approach to Noncollinear Magnetism: Towards Spin Dynamics Sharma, S.; Dewhurst, J. K.; Ambrosch-Draxl, C. Physical Review Letters, Vol. 98, Issue 19 https://doi.org/10.1103/PhysRevLett.98.196405	journal	May 2007
Spin gaps and spin-flip energies in density-functional theory Capelle, K.; Vignale, G.; Ullrich, C. A. Physical Review B, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevB.81.125114	journal	March 2010
A local exchange-correlation potential for the spin polarized case. i Barth, U. von; Hedin, L. Journal of Physics C: Solid State Physics, Vol. 5, Issue 13 https://doi.org/10.1088/0022-3719/5/13/012	journal	July 1972
Skyrmion dynamics in a frustrated ferromagnetic film and current-induced helicity locking-unlocking transition Zhang, Xichao; Xia, Jing; Zhou, Yan Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01785-w	journal	November 2017
The 2021 Magnonics Roadmap Barman, A.; Gubbiotti, Gianluca; Ladak, Sam Journal of Physics: Condensed Matter https://doi.org/10.1088/1361-648X/abec1a	journal	March 2021
Density functional theory of non-collinear magnetism Kubler, J.; Hock, K. -H; Sticht, J. Journal of Physics F: Metal Physics, Vol. 18, Issue 3 https://doi.org/10.1088/0305-4608/18/3/018	journal	March 1988
Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer Ullrich, Carsten A. Physical Review B, Vol. 98, Issue 3 https://doi.org/10.1103/PhysRevB.98.035140	journal	July 2018
Transverse and longitudinal gradients of the spin magnetization in spin-density-functional theory Eich, F. G.; Pittalis, S.; Vignale, G. Physical Review B, Vol. 88, Issue 24 https://doi.org/10.1103/PhysRevB.88.245102	journal	December 2013
Hubbard model with nearest-neighbor and bond-charge interaction: Exact ground-state solution in a wide range of parameters Strack, Rainer; Vollhardt, Dieter Physical Review Letters, Vol. 70, Issue 17 https://doi.org/10.1103/PhysRevLett.70.2637	journal	April 1993
Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems Zhou, Yuzhi; Wang, Han; Liu, Yu Physical Review E, Vol. 97, Issue 3 https://doi.org/10.1103/PhysRevE.97.033305	journal	March 2018

Similar Records

Exchange-correlation magnetic fields in spin-density-functional theory

Journal Article · 2019 · Physical Review B · OSTI ID:1561956

Pluhar, III, Edward A.; Ullrich, Carsten A.

Constructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torques

Journal Article · 2023 · Physical Review. B · OSTI ID:1968934

Tancogne-Dejean, Nicolas; Rubio, Angel; Ullrich, Carsten A.

Collective charge and spin dynamics in low-dimensional itinerant electron systems with spin-orbit coupling

Technical Report · 2019 · OSTI ID:1566830

Ullrich, Carsten A.

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
noncollinear magnetism
density functional theory
Magnetism
Time-dependent density-functional theory

Title: Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques

Citation Formats

References (50)

Similar Records

Related Subjects