One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

Huhn, William P.; Blum, Volker

doi:10.1103/PhysRevMaterials.1.033803

Title: One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

Journal Article · Wed Aug 30 00:00:00 EDT 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.033803· OSTI ID:1377669

Huhn, William P.; Blum, Volker

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1377669

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Vol. 1 Journal Issue: 3; ISSN 2475-9953

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 66 works

Citation information provided by
Web of Science

References (80)

Rashba and Dresselhaus Effects in Hybrid Organic–Inorganic Perovskites: From Basics to Devices Kepenekian, Mikaël; Robles, Roberto; Katan, Claudine ACS Nano, Vol. 9, Issue 12 https://doi.org/10.1021/acsnano.5b04409	journal	September 2015
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
Superconductivity Caused by the Pairing of Plutonium $5 f$ Electrons in ${P u C o G a}_{5}$ Opahle, I.; Oppeneer, P. M. Physical Review Letters, Vol. 90, Issue 15 https://doi.org/10.1103/PhysRevLett.90.157001	journal	April 2003
A technique for relativistic spin-polarised calculations Koelling, D. D.; Harmon, B. N. Journal of Physics C: Solid State Physics, Vol. 10, Issue 16 https://doi.org/10.1088/0022-3719/10/16/019	journal	August 1977
Electronic phase transitions of bismuth under strain from relativistic self-consistent $G W$ calculations Aguilera, Irene; Friedrich, Christoph; Blügel, Stefan Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.125129	journal	March 2015
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Relativistic Hamiltonians for Chemistry: A Primer Saue, Trond ChemPhysChem, Vol. 12, Issue 17 https://doi.org/10.1002/cphc.201100682	journal	November 2011
Temperature study of interband Γ6→Γ8 magnetoabsorption in HgSe Dobrowolska, M.; Dobrowolski, W.; Mycielski, A. Solid State Communications, Vol. 34, Issue 6 https://doi.org/10.1016/0038-1098(80)90647-X	journal	May 1980
Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions Aryasetiawan, F.; Biermann, S. Physical Review Letters, Vol. 100, Issue 11 https://doi.org/10.1103/PhysRevLett.100.116402	journal	March 2008
Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions Aryasetiawan, Ferdi; Biermann, Silke Journal of Physics: Condensed Matter, Vol. 21, Issue 6 https://doi.org/10.1088/0953-8984/21/6/064232	journal	January 2009
Angle-resolved uv photoemission and electronic band structures of the lead chalcogenides Grandke, Thomas; Ley, Lothar; Cardona, Manuel Physical Review B, Vol. 18, Issue 8 https://doi.org/10.1103/PhysRevB.18.3847	journal	October 1978
Effect of $p_{1 / 2}$ corrections in the electronic structure of ${Bi}_{2} {Te}_{3}$ compounds Larson, P. Physical Review B, Vol. 68, Issue 15 https://doi.org/10.1103/PhysRevB.68.155121	journal	October 2003
Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals model for the study of solids in the local density formalism Zunger, Alex; Freeman, A. J. Physical Review B, Vol. 15, Issue 10 https://doi.org/10.1103/PhysRevB.15.4716	journal	May 1977
Efficient and accurate expansion methods for molecules in local density models Delley, B.; Ellis, D. E. The Journal of Chemical Physics, Vol. 76, Issue 4 https://doi.org/10.1063/1.443168	journal	February 1982
Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory Ihrig, Arvid Conrad; Wieferink, Jürgen; Zhang, Igor Ying New Journal of Physics, Vol. 17, Issue 9 https://doi.org/10.1088/1367-2630/17/9/093020	journal	September 2015
Relativistic norm-conserving pseudopotentials Bachelet, Giovanni B.; Schlüter, M. Physical Review B, Vol. 25, Issue 4 https://doi.org/10.1103/PhysRevB.25.2103	journal	February 1982
An all‐electron numerical method for solving the local density functional for polyatomic molecules Delley, B. The Journal of Chemical Physics, Vol. 92, Issue 1 https://doi.org/10.1063/1.458452	journal	January 1990
Chemistry with ADF te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J. Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967 https://doi.org/10.1002/jcc.1056	journal	January 2001
Direct evidence for the inverted band structure of HgTe Orlowski, N.; Augustin, J.; Gołacki, Z. Physical Review B, Vol. 61, Issue 8 https://doi.org/10.1103/PhysRevB.61.R5058	journal	February 2000
An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl ₄ Averill, F. W.; Ellis, D. E. The Journal of Chemical Physics, Vol. 59, Issue 12 https://doi.org/10.1063/1.1680020	journal	December 1973
An alternative way of linearizing the augmented plane-wave method Sjöstedt, E.; Nordström, L.; Singh, D. J. Solid State Communications, Vol. 114, Issue 1 https://doi.org/10.1016/S0038-1098(99)00577-3	journal	March 2000
Exact two-component relativistic energy band theory and application Zhao, Rundong; Zhang, Yong; Xiao, Yunlong The Journal of Chemical Physics, Vol. 144, Issue 4 https://doi.org/10.1063/1.4940140	journal	January 2016
Relativistic norm-conserving pseudopotential Kleinman, Leonard Physical Review B, Vol. 21, Issue 6 https://doi.org/10.1103/PhysRevB.21.2630	journal	March 1980
Band structure of HgSe and mixed crystals Hg _1-x Cd _x Se and HgS _x Se _1-x from the interband magnetoabsorption Mycielski, A.; Kossut, J.; Dobrowolska, M. Journal of Physics C: Solid State Physics, Vol. 15, Issue 15 https://doi.org/10.1088/0022-3719/15/15/005	journal	May 1982
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Relativistic Pseudopotentials: Their Development and Scope of Applications Dolg, Michael; Cao, Xiaoyan Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2001383	journal	September 2011
Thermodynamic Equilibrium Conditions of Graphene Films on SiC Nemec, Lydia; Blum, Volker; Rinke, Patrick Physical Review Letters, Vol. 111, Issue 6 https://doi.org/10.1103/PhysRevLett.111.065502	journal	August 2013
The Elephant in the Room of Density Functional Theory Calculations Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José A. The Journal of Physical Chemistry Letters, Vol. 8, Issue 7 https://doi.org/10.1021/acs.jpclett.7b00255	journal	March 2017
High-throughput electronic band structure calculations: Challenges and tools Setyawan, Wahyu; Curtarolo, Stefano Computational Materials Science, Vol. 49, Issue 2 https://doi.org/10.1016/j.commatsci.2010.05.010	journal	August 2010
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions MacDonald, A. H.; Picket, W. E.; Koelling, D. D. Journal of Physics C: Solid State Physics, Vol. 13, Issue 14 https://doi.org/10.1088/0022-3719/13/14/009	journal	May 1980
Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems Sankey, Otto F.; Niklewski, David J. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3979	journal	August 1989
Efficient linearization of the augmented plane-wave method Madsen, Georg K. H.; Blaha, Peter; Schwarz, Karlheinz Physical Review B, Vol. 64, Issue 19 https://doi.org/10.1103/PhysRevB.64.195134	journal	October 2001
Efficient *ab initio* tight binding Horsfield, Andrew P. Physical Review B, Vol. 56, Issue 11 https://doi.org/10.1103/PhysRevB.56.6594	journal	September 1997
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar Zhang, Igor Ying; Ren, Xinguo; Rinke, Patrick New Journal of Physics, Vol. 15, Issue 12 https://doi.org/10.1088/1367-2630/15/12/123033	journal	December 2013
Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme Koepernik, Klaus; Eschrig, Helmut Physical Review B, Vol. 59, Issue 3 https://doi.org/10.1103/PhysRevB.59.1743	journal	January 1999
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/PhysRevB.7.1912	journal	March 1973
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations Čertík, Ondřej; Pask, John E.; Vackář, Jiří Computer Physics Communications, Vol. 184, Issue 7 https://doi.org/10.1016/j.cpc.2013.02.014	journal	July 2013
On the band structure of HgTe and HgSe — view from photoemission Janowitz, C.; Orlowski, N.; Manzke, R. Journal of Alloys and Compounds, Vol. 328, Issue 1-2 https://doi.org/10.1016/S0925-8388(01)01350-0	journal	October 2001
Generalized Kohn-Sham schemes and the band-gap problem Seidl, A.; Görling, A.; Vogl, P. Physical Review B, Vol. 53, Issue 7 https://doi.org/10.1103/PhysRevB.53.3764	journal	February 1996
NOMAD Repository Entry Huhn, William NOMAD Repository https://doi.org/10.17172/NOMAD/2017.04.27-1	null	January 2017
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
NOMAD Repository Entry Huhn, William NOMAD Repository https://doi.org/10.17172/NOMAD/2017.04.27-2	null	January 2017
NOMAD Repository Entry Huhn, William NOMAD Repository https://doi.org/10.17172/NOMAD/2017.04.27-3	null	January 2017
$G W$ calculations including spin-orbit coupling: Application to Hg chalcogenides Sakuma, R.; Friedrich, C.; Miyake, T. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.085144	journal	August 2011
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
$Z_{2}$ Topological Order and the Quantum Spin Hall Effect Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 95, Issue 14, Article No. 146802 https://doi.org/10.1103/PhysRevLett.95.146802	journal	September 2005
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
Anisotropy of Spin Splitting and the Band Structure Parameters of HgSe from Shubnikov-De Haas Experiments Gałązka, R. R.; Dobrowolski, W.; Thuillier, J. C. physica status solidi (b), Vol. 98, Issue 1 https://doi.org/10.1002/pssb.2220980108	journal	March 1980
The SIESTA method for ab initio order- N materials simulation Soler, José M.; Artacho, Emilio; Gale, Julian D. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/302	journal	March 2002
Investigation of the bulk band structure of IV-VI compound semiconductors: PbSe and PbTe Hinkel, V.; Haak, H.; Mariani, C. Physical Review B, Vol. 40, Issue 8 https://doi.org/10.1103/PhysRevB.40.5549	journal	September 1989
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions Ren, Xinguo; Rinke, Patrick; Blum, Volker New Journal of Physics, Vol. 14, Issue 5 https://doi.org/10.1088/1367-2630/14/5/053020	journal	May 2012
Approximate two-electron spin-orbit coupling term for density-functional-theory DFT calculations using the Douglas-Kroll-Hess transformation Boettger, J. C. Physical Review B, Vol. 62, Issue 12 https://doi.org/10.1103/PhysRevB.62.7809	journal	September 2000
Calculated spin-orbit splitting of all diamondlike and zinc-blende semiconductors: Effects of $p_{1 ∕ 2}$ local orbitals and chemical trends Carrier, Pierre; Wei, Su-Huai Physical Review B, Vol. 70, Issue 3 https://doi.org/10.1103/PhysRevB.70.035212	journal	July 2004
The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules van Lenthe, E.; Snijders, J. G.; Baerends, E. J. The Journal of Chemical Physics, Vol. 105, Issue 15 https://doi.org/10.1063/1.472460	journal	October 1996
Electronic structure of fcc Th: Spin-orbit calculation with ${6 p}_{1 / 2}$ local orbital extension Kuneš, J.; Novák, P.; Schmid, R. Physical Review B, Vol. 64, Issue 15 https://doi.org/10.1103/PhysRevB.64.153102	journal	September 2001
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
A relativistic density functional formalism MacDonald, A. H.; Vosko, S. H. Journal of Physics C: Solid State Physics, Vol. 12, Issue 15 https://doi.org/10.1088/0022-3719/12/15/007	journal	August 1979
Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt Corso, Andrea Dal; Conte, Adriano Mosca Physical Review B, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRevB.71.115106	journal	March 2005
Ab initio molecular simulations with numeric atom-centered orbitals Blum, Volker; Gehrke, Ralf; Hanke, Felix Computer Physics Communications, Vol. 180, Issue 11 https://doi.org/10.1016/j.cpc.2009.06.022	journal	November 2009
Inhomogeneous relativistic electron gas Rajagopal, A. K. Journal of Physics C: Solid State Physics, Vol. 11, Issue 24 https://doi.org/10.1088/0022-3719/11/24/002	journal	December 1978
Atomic-environment classification of the chemical elements Villars, P.; Daams, J. L. C. Journal of Alloys and Compounds, Vol. 197, Issue 2 https://doi.org/10.1016/0925-8388(93)90041-K	journal	June 1993
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science Marek, A.; Blum, V.; Johanni, R. Journal of Physics: Condensed Matter, Vol. 26, Issue 21 https://doi.org/10.1088/0953-8984/26/21/213201	journal	May 2014
Ideas of relativistic quantum chemistry Liu, Wenjian Molecular Physics, Vol. 108, Issue 13 https://doi.org/10.1080/00268971003781571	journal	July 2010
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G. Critical Reviews in Solid State and Materials Sciences, Vol. 39, Issue 1 https://doi.org/10.1080/10408436.2013.772503	journal	October 2013
Relativistic regular two‐component Hamiltonians Lenthe, E. van; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.466059	journal	September 1993
Spin-Orbit Interaction and the Effective Masses of Holes in Germanium Dresselhaus, G.; Kip, A. F.; Kittel, C. Physical Review, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRev.95.568	journal	July 1954
Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem Nichols, Patrick; Govind, Niranjan; Bylaska, Eric J. Journal of Chemical Theory and Computation, Vol. 5, Issue 3 https://doi.org/10.1021/ct8002892	journal	January 2009
Relativistic total energy using regular approximations van Lenthe, E.; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 101, Issue 11 https://doi.org/10.1063/1.467943	journal	December 1994
Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients Svane, A.; Christensen, N. E.; Cardona, M. Physical Review B, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevB.81.245120	journal	June 2010
Efficient integration for all-electron electronic structure calculation using numeric basis functions Havu, V.; Blum, V.; Havu, P. Journal of Computational Physics, Vol. 228, Issue 22 https://doi.org/10.1016/j.jcp.2009.08.008	journal	December 2009
Quasiparticle band structures of $β$ -HgS, HgSe, and HgTe Svane, A.; Christensen, N. E.; Cardona, M. Physical Review B, Vol. 84, Issue 20 https://doi.org/10.1103/PhysRevB.84.205205	journal	November 2011
Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Peralta, Juan E.; Heyd, Jochen; Scuseria, Gustavo E. Physical Review B, Vol. 74, Issue 7 https://doi.org/10.1103/PhysRevB.74.073101	journal	August 2006
Berry phase effects on electronic properties Xiao, Di; Chang, Ming-Che; Niu, Qian Reviews of Modern Physics, Vol. 82, Issue 3 https://doi.org/10.1103/RevModPhys.82.1959	journal	July 2010
Four-component relativistic Kohn-Sham theory Saue, Trond; Helgaker, Trygve Journal of Computational Chemistry, Vol. 23, Issue 8 https://doi.org/10.1002/jcc.10066	journal	April 2002
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
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José Abdenago UiT Open Research Data Dataverse https://doi.org/10.18710/0EM0EL	dataset	January 2017
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework Levchenko, Sergey V.; Ren, Xinguo; Wieferink, Jürgen Computer Physics Communications, Vol. 192 https://doi.org/10.1016/j.cpc.2015.02.021	journal	July 2015

Similar Records

One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

Journal Article · Tue Aug 01 00:00:00 EDT 2017 · Physical Review Materials · OSTI ID:1377669

Huhn, William P.; Blum, Volker

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

Journal Article · Wed Feb 01 00:00:00 EST 2023 · JACS Au · OSTI ID:1377669

Liao, Can; Kasper, Joseph M.; Jenkins, Andrew J.; +4 more

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

Journal Article · Mon Oct 09 00:00:00 EDT 2017 · Physical Review B · OSTI ID:1377669

Kaushal, Nitin; Herbrych, Jacek W.; Nocera, Alberto; +4 more

Title: One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

Citation Formats

References (80)

Similar Records

Related Subjects