One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1377669
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Name: Physical Review Materials Journal Volume: 1 Journal Issue: 3; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Huhn, William P., and Blum, Volker. One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory. United States: N. p., 2017.
Web. doi:10.1103/PhysRevMaterials.1.033803.
Huhn, William P., & Blum, Volker. One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory. United States. https://doi.org/10.1103/PhysRevMaterials.1.033803
Huhn, William P., and Blum, Volker. Wed .
"One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory". United States. https://doi.org/10.1103/PhysRevMaterials.1.033803.
@article{osti_1377669,
title = {One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory},
author = {Huhn, William P. and Blum, Volker},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.1.033803},
journal = {Physical Review Materials},
number = 3,
volume = 1,
place = {United States},
year = {2017},
month = {8}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevMaterials.1.033803
https://doi.org/10.1103/PhysRevMaterials.1.033803
Other availability
Cited by: 66 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Rashba and Dresselhaus Effects in Hybrid Organic–Inorganic Perovskites: From Basics to Devices
journal, September 2015
- Kepenekian, Mikaël; Robles, Roberto; Katan, Claudine
- ACS Nano, Vol. 9, Issue 12
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Superconductivity Caused by the Pairing of Plutonium Electrons in
journal, April 2003
- Opahle, I.; Oppeneer, P. M.
- Physical Review Letters, Vol. 90, Issue 15
A technique for relativistic spin-polarised calculations
journal, August 1977
- Koelling, D. D.; Harmon, B. N.
- Journal of Physics C: Solid State Physics, Vol. 10, Issue 16
Electronic phase transitions of bismuth under strain from relativistic self-consistent calculations
journal, March 2015
- Aguilera, Irene; Friedrich, Christoph; Blügel, Stefan
- Physical Review B, Vol. 91, Issue 12
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Relativistic Hamiltonians for Chemistry: A Primer
journal, November 2011
- Saue, Trond
- ChemPhysChem, Vol. 12, Issue 17
Temperature study of interband Γ6→Γ8 magnetoabsorption in HgSe
journal, May 1980
- Dobrowolska, M.; Dobrowolski, W.; Mycielski, A.
- Solid State Communications, Vol. 34, Issue 6
Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions
journal, March 2008
- Aryasetiawan, F.; Biermann, S.
- Physical Review Letters, Vol. 100, Issue 11
Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions
journal, January 2009
- Aryasetiawan, Ferdi; Biermann, Silke
- Journal of Physics: Condensed Matter, Vol. 21, Issue 6
Angle-resolved uv photoemission and electronic band structures of the lead chalcogenides
journal, October 1978
- Grandke, Thomas; Ley, Lothar; Cardona, Manuel
- Physical Review B, Vol. 18, Issue 8
Effect of corrections in the electronic structure of compounds
journal, October 2003
- Larson, P.
- Physical Review B, Vol. 68, Issue 15
Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals model for the study of solids in the local density formalism
journal, May 1977
- Zunger, Alex; Freeman, A. J.
- Physical Review B, Vol. 15, Issue 10
Efficient and accurate expansion methods for molecules in local density models
journal, February 1982
- Delley, B.; Ellis, D. E.
- The Journal of Chemical Physics, Vol. 76, Issue 4
Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
journal, September 2015
- Ihrig, Arvid Conrad; Wieferink, Jürgen; Zhang, Igor Ying
- New Journal of Physics, Vol. 17, Issue 9
Relativistic norm-conserving pseudopotentials
journal, February 1982
- Bachelet, Giovanni B.; Schlüter, M.
- Physical Review B, Vol. 25, Issue 4
An all‐electron numerical method for solving the local density functional for polyatomic molecules
journal, January 1990
- Delley, B.
- The Journal of Chemical Physics, Vol. 92, Issue 1
Chemistry with ADF
journal, January 2001
- te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.
- Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967
Direct evidence for the inverted band structure of HgTe
journal, February 2000
- Orlowski, N.; Augustin, J.; Gołacki, Z.
- Physical Review B, Vol. 61, Issue 8
An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl 4
journal, December 1973
- Averill, F. W.; Ellis, D. E.
- The Journal of Chemical Physics, Vol. 59, Issue 12
An alternative way of linearizing the augmented plane-wave method
journal, March 2000
- Sjöstedt, E.; Nordström, L.; Singh, D. J.
- Solid State Communications, Vol. 114, Issue 1
Exact two-component relativistic energy band theory and application
journal, January 2016
- Zhao, Rundong; Zhang, Yong; Xiao, Yunlong
- The Journal of Chemical Physics, Vol. 144, Issue 4
Relativistic norm-conserving pseudopotential
journal, March 1980
- Kleinman, Leonard
- Physical Review B, Vol. 21, Issue 6
Band structure of HgSe and mixed crystals Hg 1-x Cd x Se and HgS x Se 1-x from the interband magnetoabsorption
journal, May 1982
- Mycielski, A.; Kossut, J.; Dobrowolska, M.
- Journal of Physics C: Solid State Physics, Vol. 15, Issue 15
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
Relativistic Pseudopotentials: Their Development and Scope of Applications
journal, September 2011
- Dolg, Michael; Cao, Xiaoyan
- Chemical Reviews, Vol. 112, Issue 1
Thermodynamic Equilibrium Conditions of Graphene Films on SiC
journal, August 2013
- Nemec, Lydia; Blum, Volker; Rinke, Patrick
- Physical Review Letters, Vol. 111, Issue 6
The Elephant in the Room of Density Functional Theory Calculations
journal, March 2017
- Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José A.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 7
High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- Computational Materials Science, Vol. 49, Issue 2
Reproducibility in density functional theory calculations of solids
journal, March 2016
- Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T.
- Science, Vol. 351, Issue 6280
A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions
journal, May 1980
- MacDonald, A. H.; Picket, W. E.; Koelling, D. D.
- Journal of Physics C: Solid State Physics, Vol. 13, Issue 14
Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems
journal, August 1989
- Sankey, Otto F.; Niklewski, David J.
- Physical Review B, Vol. 40, Issue 6
Efficient linearization of the augmented plane-wave method
journal, October 2001
- Madsen, Georg K. H.; Blaha, Peter; Schwarz, Karlheinz
- Physical Review B, Vol. 64, Issue 19
Efficient ab initio tight binding
journal, September 1997
- Horsfield, Andrew P.
- Physical Review B, Vol. 56, Issue 11
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
journal, December 2013
- Zhang, Igor Ying; Ren, Xinguo; Rinke, Patrick
- New Journal of Physics, Vol. 15, Issue 12
Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme
journal, January 1999
- Koepernik, Klaus; Eschrig, Helmut
- Physical Review B, Vol. 59, Issue 3
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Inhomogeneous Electron Gas
journal, March 1973
- Rajagopal, A. K.; Callaway, J.
- Physical Review B, Vol. 7, Issue 5
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations
journal, July 2013
- Čertík, Ondřej; Pask, John E.; Vackář, Jiří
- Computer Physics Communications, Vol. 184, Issue 7
On the band structure of HgTe and HgSe — view from photoemission
journal, October 2001
- Janowitz, C.; Orlowski, N.; Manzke, R.
- Journal of Alloys and Compounds, Vol. 328, Issue 1-2
Generalized Kohn-Sham schemes and the band-gap problem
journal, February 1996
- Seidl, A.; Görling, A.; Vogl, P.
- Physical Review B, Vol. 53, Issue 7
Quantum transport in Rashba spin–orbit materials: a review
journal, September 2015
- Bercioux, Dario; Lucignano, Procolo
- Reports on Progress in Physics, Vol. 78, Issue 10
calculations including spin-orbit coupling: Application to Hg chalcogenides
journal, August 2011
- Sakuma, R.; Friedrich, C.; Miyake, T.
- Physical Review B, Vol. 84, Issue 8
Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006
- Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
- The Journal of Chemical Physics, Vol. 125, Issue 22
Topological Order and the Quantum Spin Hall Effect
journal, September 2005
- Kane, C. L.; Mele, E. J.
- Physical Review Letters, Vol. 95, Issue 14, Article No. 146802
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Anisotropy of Spin Splitting and the Band Structure Parameters of HgSe from Shubnikov-De Haas Experiments
journal, March 1980
- Gałązka, R. R.; Dobrowolski, W.; Thuillier, J. C.
- physica status solidi (b), Vol. 98, Issue 1
The SIESTA method for ab initio order- N materials simulation
journal, March 2002
- Soler, José M.; Artacho, Emilio; Gale, Julian D.
- Journal of Physics: Condensed Matter, Vol. 14, Issue 11
Investigation of the bulk band structure of IV-VI compound semiconductors: PbSe and PbTe
journal, September 1989
- Hinkel, V.; Haak, H.; Mariani, C.
- Physical Review B, Vol. 40, Issue 8
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
journal, May 2012
- Ren, Xinguo; Rinke, Patrick; Blum, Volker
- New Journal of Physics, Vol. 14, Issue 5
Approximate two-electron spin-orbit coupling term for density-functional-theory DFT calculations using the Douglas-Kroll-Hess transformation
journal, September 2000
- Boettger, J. C.
- Physical Review B, Vol. 62, Issue 12
Calculated spin-orbit splitting of all diamondlike and zinc-blende semiconductors: Effects of local orbitals and chemical trends
journal, July 2004
- Carrier, Pierre; Wei, Su-Huai
- Physical Review B, Vol. 70, Issue 3
The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
journal, October 1996
- van Lenthe, E.; Snijders, J. G.; Baerends, E. J.
- The Journal of Chemical Physics, Vol. 105, Issue 15
Electronic structure of fcc Th: Spin-orbit calculation with local orbital extension
journal, September 2001
- Kuneš, J.; Novák, P.; Schmid, R.
- Physical Review B, Vol. 64, Issue 15
Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992
- Perdew, John P.; Wang, Yue
- Physical Review B, Vol. 45, Issue 23, p. 13244-13249
A relativistic density functional formalism
journal, August 1979
- MacDonald, A. H.; Vosko, S. H.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 15
Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt
journal, March 2005
- Corso, Andrea Dal; Conte, Adriano Mosca
- Physical Review B, Vol. 71, Issue 11
Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009
- Blum, Volker; Gehrke, Ralf; Hanke, Felix
- Computer Physics Communications, Vol. 180, Issue 11
Inhomogeneous relativistic electron gas
journal, December 1978
- Rajagopal, A. K.
- Journal of Physics C: Solid State Physics, Vol. 11, Issue 24
Atomic-environment classification of the chemical elements
journal, June 1993
- Villars, P.; Daams, J. L. C.
- Journal of Alloys and Compounds, Vol. 197, Issue 2
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science
journal, May 2014
- Marek, A.; Blum, V.; Johanni, R.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 21
Ideas of relativistic quantum chemistry
journal, July 2010
- Liu, Wenjian
- Molecular Physics, Vol. 108, Issue 13
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
journal, October 2013
- Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.
- Critical Reviews in Solid State and Materials Sciences, Vol. 39, Issue 1
Relativistic regular two‐component Hamiltonians
journal, September 1993
- Lenthe, E. van; Baerends, E. J.; Snijders, J. G.
- The Journal of Chemical Physics, Vol. 99, Issue 6
Spin-Orbit Interaction and the Effective Masses of Holes in Germanium
journal, July 1954
- Dresselhaus, G.; Kip, A. F.; Kittel, C.
- Physical Review, Vol. 95, Issue 2
Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem
journal, January 2009
- Nichols, Patrick; Govind, Niranjan; Bylaska, Eric J.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 3
Relativistic total energy using regular approximations
journal, December 1994
- van Lenthe, E.; Baerends, E. J.; Snijders, J. G.
- The Journal of Chemical Physics, Vol. 101, Issue 11
Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients
journal, June 2010
- Svane, A.; Christensen, N. E.; Cardona, M.
- Physical Review B, Vol. 81, Issue 24
Efficient integration for all-electron electronic structure calculation using numeric basis functions
journal, December 2009
- Havu, V.; Blum, V.; Havu, P.
- Journal of Computational Physics, Vol. 228, Issue 22
Quasiparticle band structures of -HgS, HgSe, and HgTe
journal, November 2011
- Svane, A.; Christensen, N. E.; Cardona, M.
- Physical Review B, Vol. 84, Issue 20
Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
journal, August 2006
- Peralta, Juan E.; Heyd, Jochen; Scuseria, Gustavo E.
- Physical Review B, Vol. 74, Issue 7
Berry phase effects on electronic properties
journal, July 2010
- Xiao, Di; Chang, Ming-Che; Niu, Qian
- Reviews of Modern Physics, Vol. 82, Issue 3
Four-component relativistic Kohn-Sham theory
journal, April 2002
- Saue, Trond; Helgaker, Trygve
- Journal of Computational Chemistry, Vol. 23, Issue 8
Focus on the Rashba effect
journal, May 2015
- Bihlmayer, G.; Rader, O.; Winkler, R.
- New Journal of Physics, Vol. 17, Issue 5
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
dataset, January 2017
- Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José Abdenago
- UiT Open Research Data Dataverse
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
journal, July 2015
- Levchenko, Sergey V.; Ren, Xinguo; Wieferink, Jürgen
- Computer Physics Communications, Vol. 192