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

Journal Article · · Physical Review Materials

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: 84 works
Citation information provided by
Web of Science

References (81)

Rashba and Dresselhaus Effects in Hybrid Organic–Inorganic Perovskites: From Basics to Devices journal September 2015
Generalized Gradient Approximation Made Simple journal October 1996
Superconductivity Caused by the Pairing of Plutonium 5 f Electrons in P u C o G a 5 journal April 2003
A technique for relativistic spin-polarised calculations journal August 1977
Electronic phase transitions of bismuth under strain from relativistic self-consistent G W calculations journal March 2015
Hybrid functionals based on a screened Coulomb potential journal May 2003
Relativistic Hamiltonians for Chemistry: A Primer journal November 2011
Temperature study of interband Γ6→Γ8 magnetoabsorption in HgSe journal May 1980
Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions journal March 2008
Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions journal January 2009
Angle-resolved uv photoemission and electronic band structures of the lead chalcogenides journal October 1978
Effect of p 1 / 2 corrections in the electronic structure of Bi 2 Te 3 compounds journal October 2003
Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals model for the study of solids in the local density formalism journal May 1977
Efficient and accurate expansion methods for molecules in local density models journal February 1982
Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory journal September 2015
Relativistic norm-conserving pseudopotentials journal February 1982
An all‐electron numerical method for solving the local density functional for polyatomic molecules journal January 1990
Chemistry with ADF journal January 2001
Direct evidence for the inverted band structure of HgTe journal February 2000
An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl 4 journal December 1973
An alternative way of linearizing the augmented plane-wave method journal March 2000
Exact two-component relativistic energy band theory and application journal January 2016
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
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
Relativistic Pseudopotentials: Their Development and Scope of Applications journal September 2011
Thermodynamic Equilibrium Conditions of Graphene Films on SiC journal August 2013
The Elephant in the Room of Density Functional Theory Calculations journal March 2017
High-throughput electronic band structure calculations: Challenges and tools journal August 2010
Reproducibility in density functional theory calculations of solids journal March 2016
A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions journal May 1980
Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems journal August 1989
Efficient linearization of the augmented plane-wave method journal October 2001
Spin-Orbit Coupling Effects in Zinc Blende Structures journal October 1955
Efficient ab initio tight binding journal September 1997
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar journal December 2013
Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme journal January 1999
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Inhomogeneous Electron Gas journal March 1973
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations journal July 2013
On the band structure of HgTe and HgSe — view from photoemission journal October 2001
Generalized Kohn-Sham schemes and the band-gap problem journal February 1996
NOMAD Repository Entry null January 2017
Quantum transport in Rashba spin–orbit materials: a review journal September 2015
NOMAD Repository Entry null January 2017
NOMAD Repository Entry null January 2017
G W calculations including spin-orbit coupling: Application to Hg chalcogenides journal August 2011
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
Z2 Topological Order and the Quantum Spin Hall Effect journal September 2005
Special points for Brillouin-zone integrations journal June 1976
Anisotropy of Spin Splitting and the Band Structure Parameters of HgSe from Shubnikov-De Haas Experiments journal March 1980
The SIESTA method for ab initio order- N materials simulation journal March 2002
Investigation of the bulk band structure of IV-VI compound semiconductors: PbSe and PbTe journal September 1989
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions journal May 2012
Approximate two-electron spin-orbit coupling term for density-functional-theory DFT calculations using the Douglas-Kroll-Hess transformation journal September 2000
Calculated spin-orbit splitting of all diamondlike and zinc-blende semiconductors: Effects of p 1 ∕ 2 local orbitals and chemical trends journal July 2004
The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules journal October 1996
Electronic structure of fcc Th: Spin-orbit calculation with 6 p 1 / 2 local orbital extension journal September 2001
Linear methods in band theory journal October 1975
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
A relativistic density functional formalism journal August 1979
Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt journal March 2005
Ab initio molecular simulations with numeric atom-centered orbitals journal November 2009
Inhomogeneous relativistic electron gas journal December 1978
Atomic-environment classification of the chemical elements journal June 1993
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science journal May 2014
Ideas of relativistic quantum chemistry journal July 2010
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals journal October 2013
Relativistic regular two‐component Hamiltonians journal September 1993
Spin-Orbit Interaction and the Effective Masses of Holes in Germanium journal July 1954
Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem journal January 2009
Relativistic total energy using regular approximations journal December 1994
Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients journal June 2010
Efficient integration for all-electron electronic structure calculation using numeric basis functions journal December 2009
Quasiparticle band structures of β -HgS, HgSe, and HgTe journal November 2011
Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional journal August 2006
Berry phase effects on electronic properties journal July 2010
Four-component relativistic Kohn-Sham theory journal April 2002
Focus on the Rashba effect journal May 2015
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK dataset January 2017
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework journal July 2015