Better band gaps with asymptotically corrected local exchange potentials

Singh, Prashant; Harbola, Manoj K.; Hemanadhan, M.; Mookerjee, Abhijit; Johnson, D. D.

doi:10.1103/PhysRevB.93.085204

Better band gaps with asymptotically corrected local exchange potentials

Journal Article · Mon Feb 22 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.085204· OSTI ID:1240739

Singh, Prashant ^[1]; Harbola, Manoj K. ^[2]; Hemanadhan, M. ^[2]; Mookerjee, Abhijit ^[3]; Johnson, D. D. ^[1]

Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Indian Institute of Technology, Kanpur (India)
S. N. Bose National Centre for Basic Sciences, Kolkata (India)

In this study, we formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following T. Stein et al. [Phys. Rev. Lett. 105, 266802 (2010)]. For electronic-structure problems, the vLB correction replicates the behavior of exact-exchange potentials, with improved scaling and well-behaved asymptotics, but with the computational cost of semilocal functionals. The vLB + IP correction produces a large improvement in the eigenvalues over those from the LDA due to correct asymptotic behavior and atomic shell structures, as shown in rare-gas, alkaline-earth, zinc-based oxides, alkali halides, sulfides, and nitrides. In half-Heusler alloys, this asymptotically corrected LDA reproduces the spin-polarized properties correctly, including magnetism and half-metallicity. We also consider finite-sized systems [e.g., ringed boron nitride (B₁₂N₁₂) and graphene (C₂₄)] to emphasize the wide applicability of the method.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1240739

Alternate ID(s):: OSTI ID: 1238704

Report Number(s):: IS-J--8779

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 8 Vol. 93; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (110)

Electron and exciton states in solid rare gases Rössler, U. physica status solidi (b), Vol. 42, Issue 1 https://doi.org/10.1002/pssb.19700420136	journal	January 1970
Pseudopotential Band Structure of ZnO Bloom, S.; Ortenburger, I. Physica Status Solidi (b), Vol. 58, Issue 2 https://doi.org/10.1002/pssb.2220580216	journal	August 1973
Quantum-Mechanical interpretation of the local many-body potential of density-functional theory Sahni, Viraht; Harbola, Manoj K. International Journal of Quantum Chemistry, Vol. 38, Issue S24 https://doi.org/10.1002/qua.560382456	journal	March 1990
Density Functional Theory Engel, Eberhard; Dreizler, Reiner M. Theoretical and Mathematical Physics https://doi.org/10.1007/978-3-642-14090-7	book	January 2011
Quantal Density Functional Theory Sahni, Viraht Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-662-09624-6	book	January 2004
Energy bands and optical properties of hexagonal boron nitride and graphite Doni, E.; Parravicini, G. Pastori Il Nuovo Cimento B Series 10, Vol. 64, Issue 1 https://doi.org/10.1007/BF02710286	journal	November 1969
Orbital functional for exchange and correlation: self-interaction correction to the local density approximation Perdew, J. P. Chemical Physics Letters, Vol. 64, Issue 1 https://doi.org/10.1016/0009-2614(79)87292-9	journal	June 1979
The optical properties of thin boron nitride films Baronian, Walter Materials Research Bulletin, Vol. 7, Issue 2 https://doi.org/10.1016/0025-5408(72)90268-1	journal	February 1972
On the calculation of the energy of a Bloch wave in a metal Korringa, J. Physica, Vol. 13, Issue 6-7 https://doi.org/10.1016/0031-8914(47)90013-X	journal	August 1947
An oxygen pseudopotential: Application to the electronic structure of ZnO Chelikowsky, James R. Solid State Communications, Vol. 22, Issue 6 https://doi.org/10.1016/0038-1098(77)91064-X	journal	May 1977
Photoemission and inverse photoemission spectroscopy of NiO Hüfner, S.; Osterwalder, J.; Riesterer, T. Solid State Communications, Vol. 52, Issue 9 https://doi.org/10.1016/0038-1098(84)90007-3	journal	December 1984
Isothermal compression of hexagonal graphite-like boron nitride up to 12 GPa Solozhenko, V. L.; Will, G.; Elf, F. Solid State Communications, Vol. 96, Issue 1 https://doi.org/10.1016/0038-1098(95)00381-9	journal	October 1995
Growth and band gap of the filled tetrahedral semiconductor LiMgN Kuriyama, K.; Nagasawa, K.; Kushida, K. Journal of Crystal Growth, Vol. 237-239 https://doi.org/10.1016/S0022-0248(01)02249-7	journal	April 2002
Optical band gap of the ordered filled-tetrahedral semiconductor LiMgP Kuriyama, K.; Kushida, K.; Taguchi, R. Solid State Communications, Vol. 108, Issue 7 https://doi.org/10.1016/S0038-1098(98)00384-6	journal	October 1998
Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional Karolewski, A.; Armiento, R.; Kümmel, S. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct8005198	journal	March 2009
Boron Nitride Nanotubes and Nanosheets Golberg, Dmitri; Bando, Yoshio; Huang, Yang ACS Nano, Vol. 4, Issue 6 https://doi.org/10.1021/nn1006495	journal	May 2010
Graphene Analogues of BN: Novel Synthesis and Properties Nag, Angshuman; Raidongia, Kalyan; Hembram, Kailash P. S. S. ACS Nano, Vol. 4, Issue 3 https://doi.org/10.1021/nn9018762	journal	February 2010
The structure of suspended graphene sheets Meyer, Jannik C.; Geim, A. K.; Katsnelson, M. I. Nature, Vol. 446, Issue 7131, p. 60-63 https://doi.org/10.1038/nature05545	journal	March 2007
The rise of graphene Geim, A. K.; Novoselov, K. S. Nature Materials, Vol. 6, Issue 3, p. 183-191 https://doi.org/10.1038/nmat1849	journal	March 2007
Free-standing graphene at atomic resolution Gass, Mhairi H.; Bangert, Ursel; Bleloch, Andrew L. Nature Nanotechnology, Vol. 3, Issue 11 https://doi.org/10.1038/nnano.2008.280	journal	September 2008
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory Tozer, David J. The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1633756	journal	December 2003
A comprehensive review of ZnO materials and devices Özgür, Ü.; Alivov, Ya. I.; Liu, C. Journal of Applied Physics, Vol. 98, Issue 4 https://doi.org/10.1063/1.1992666	journal	August 2005
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 123, Issue 17 https://doi.org/10.1063/1.2085170	journal	November 2005
Screened hybrid density functionals applied to solids Paier, J.; Marsman, M.; Hummer, K. The Journal of Chemical Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.2187006	journal	April 2006
A simple effective potential for exchange Becke, Axel D.; Johnson, Erin R. The Journal of Chemical Physics, Vol. 124, Issue 22 https://doi.org/10.1063/1.2213970	journal	June 2006
Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)] Paier, J.; Marsman, M.; Hummer, K. The Journal of Chemical Physics, Vol. 125, Issue 24 https://doi.org/10.1063/1.2403866	journal	December 2006
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids Gerber, Iann C.; Ángyán, János G.; Marsman, Martijn The Journal of Chemical Physics, Vol. 127, Issue 5 https://doi.org/10.1063/1.2759209	journal	August 2007
Localized and canonical atomic orbitals in self‐interaction corrected local density functional approximation Pederson, Mark R.; Lin, Chun C. The Journal of Chemical Physics, Vol. 88, Issue 3 https://doi.org/10.1063/1.454104	journal	February 1988
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold Casida, Mark E.; Jamorski, Christine; Casida, Kim C. The Journal of Chemical Physics, Vol. 108, Issue 11 https://doi.org/10.1063/1.475855	journal	March 1998
Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations Kraisler, Eli; Kronik, Leeor The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4871462	journal	May 2014
Deviations from piecewise linearity in the solid-state limit with approximate density functionals Vlček, Vojtěch; Eisenberg, Helen R.; Steinle-Neumann, Gerd The Journal of Chemical Physics, Vol. 142, Issue 3 https://doi.org/10.1063/1.4905236	journal	January 2015
Half-metallic ferromagnets Irkhin, Valentin Yu; Katsnel'son, M. I. Physics-Uspekhi, Vol. 37, Issue 7 https://doi.org/10.1070/PU1994v037n07ABEH000033	journal	July 1994
Two-dimensional atomic crystals Novoselov, K. S.; Jiang, D.; Schedin, F. Proceedings of the National Academy of Sciences, Vol. 102, Issue 30, p. 10451-10453 https://doi.org/10.1073/pnas.0502848102	journal	July 2005
Quantum theory of cohesive properties of solids Löwdin, Per-Olov Advances in Physics, Vol. 5, Issue 17 https://doi.org/10.1080/00018735600101155	journal	January 1956
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
The electrical resistivity of boron nitride over the temperature range 700 degrees C to 1400 degrees C Carpenter, L. G.; Kirby, P. J. Journal of Physics D: Applied Physics, Vol. 15, Issue 7 https://doi.org/10.1088/0022-3727/15/7/009	journal	July 1982
Covalent bonding and the nature of band gaps in some half-Heusler compounds Kandpal, Hem Chandra; Felser, Claudia; Seshadri, Ram Journal of Physics D: Applied Physics, Vol. 39, Issue 5 https://doi.org/10.1088/0022-3727/39/5/S02	journal	February 2006
Testing an excited-state energy density functional and the associated potential with the ionization potential theorem Hemanadhan, M.; Shamim, Md; Harbola, Manoj K. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 47, Issue 11 https://doi.org/10.1088/0953-4075/47/11/115005	journal	May 2014
Band gap calculations with Becke–Johnson exchange potential Tran, Fabien; Blaha, Peter; Schwarz, Karlheinz Journal of Physics: Condensed Matter, Vol. 19, Issue 19 https://doi.org/10.1088/0953-8984/19/19/196208	journal	April 2007
Hybrid functionals applied to extended systems Marsman, M.; Paier, J.; Stroppa, A. Journal of Physics: Condensed Matter, Vol. 20, Issue 6 https://doi.org/10.1088/0953-8984/20/6/064201	journal	January 2008
Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions Dixit, H.; Lamoen, D.; Partoens, B. Journal of Physics: Condensed Matter, Vol. 25, Issue 3 https://doi.org/10.1088/0953-8984/25/3/035501	journal	December 2012
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
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
Energy Bands of Hexagonal II-VI Semiconductors Rössler, U. Physical Review, Vol. 184, Issue 3 https://doi.org/10.1103/PhysRev.184.733	journal	August 1969
The Band Theory of Graphite Wallace, P. R. Physical Review, Vol. 71, Issue 9 https://doi.org/10.1103/PhysRev.71.622	journal	May 1947
Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium Kohn, W.; Rostoker, N. Physical Review, Vol. 94, Issue 5 https://doi.org/10.1103/PhysRev.94.1111	journal	June 1954
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Exchange-correlation potential with correct asymptotic behavior van Leeuwen, R.; Baerends, E. J. Physical Review A, Vol. 49, Issue 4 https://doi.org/10.1103/PhysRevA.49.2421	journal	April 1994
Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series Umrigar, C. J.; Gonze, Xavier Physical Review A, Vol. 50, Issue 5 https://doi.org/10.1103/PhysRevA.50.3827	journal	November 1994
Linear methods in band theory Andersen, O. Krogh Physical Review B, Vol. 12, Issue 8 https://doi.org/10.1103/PhysRevB.12.3060	journal	October 1975
Electronic Core Levels of Zinc Chalcogenides Langer, D. W.; Vesely, C. J. Physical Review B, Vol. 2, Issue 12 https://doi.org/10.1103/PhysRevB.2.4885	journal	December 1970
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Renormalization scheme for the transfer-matrix method and the surfaces of wurtzite ZnO Lee, D. H.; Joannopoulos, J. D. Physical Review B, Vol. 24, Issue 12 https://doi.org/10.1103/PhysRevB.24.6899	journal	December 1981
Electronic structure of ideal and relaxed surfaces of ZnO: A prototype ionic wurtzite semiconductor and its surface properties Ivanov, I.; Pollmann, J. Physical Review B, Vol. 24, Issue 12 https://doi.org/10.1103/PhysRevB.24.7275	journal	December 1981
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Almbladh, C. -O.; von Barth, U. Physical Review B, Vol. 31, Issue 6 https://doi.org/10.1103/PhysRevB.31.3231	journal	March 1985
Optical band gap of the filled tetrahedral semiconductor LiZnP Kuriyama, K.; Katoh, T. Physical Review B, Vol. 37, Issue 12 https://doi.org/10.1103/PhysRevB.37.7140	journal	April 1988
Systematic calculations of the band structures of the rare-gas crystals neon, argon, krypton, and xenon Bacalis, N. C.; Papaconstantopoulos, D. A.; Pickett, W. E. Physical Review B, Vol. 38, Issue 9 https://doi.org/10.1103/PhysRevB.38.6218	journal	September 1988
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
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
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Optical band gap of the filled tetrahedral semiconductor LiZnN Kuriyama, K.; Kato, Tomoharu; Tanaka, T. Physical Review B, Vol. 49, Issue 7 https://doi.org/10.1103/PhysRevB.49.4511	journal	February 1994
uv Photoemission Measurements of the Upper d Levels in the IIB-VIA Compounds Vesely, C. J.; Hengehold, R. L.; Langer, D. W. Physical Review B, Vol. 5, Issue 6 https://doi.org/10.1103/PhysRevB.5.2296	journal	March 1972
Exact exchange-potential band-structure calculations by the LMTO-ASA method: MgO and CaO Kotani, Takao Physical Review B, Vol. 50, Issue 20 https://doi.org/10.1103/PhysRevB.50.14816	journal	November 1994
Quasiparticle band structure of bulk hexagonal boron nitride and related systems Blase, X.; Rubio, Angel; Louie, Steven G. Physical Review B, Vol. 51, Issue 11 https://doi.org/10.1103/PhysRevB.51.6868	journal	March 1995
Quasiparticle band structure of silicon carbide polytypes Wenzien, Bernd; Käckell, Peter; Bechstedt, Friedhelm Physical Review B, Vol. 52, Issue 15 https://doi.org/10.1103/PhysRevB.52.10897	journal	October 1995
Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials Vogel, Dirk; Krüger, Peter; Pollmann, Johannes Physical Review B, Vol. 52, Issue 20 https://doi.org/10.1103/PhysRevB.52.R14316	journal	November 1995
Photoemission Studies of Wurtzite Zinc Oxide Powell, R. A.; Spicer, W. E.; McMenamin, J. C. Physical Review B, Vol. 6, Issue 8 https://doi.org/10.1103/PhysRevB.6.3056	journal	October 1972
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/PhysRevB.62.4927	journal	August 2000
Exact-exchange-based quasiparticle calculations Aulbur, Wilfried G.; Städele, Martin; Görling, Andreas Physical Review B, Vol. 62, Issue 11 https://doi.org/10.1103/PhysRevB.62.7121	journal	September 2000
Exact-exchange density-functional calculations for noble-gas solids Magyar, R. J.; Fleszar, A.; Gross, E. K. U. Physical Review B, Vol. 69, Issue 4 https://doi.org/10.1103/PhysRevB.69.045111	journal	January 2004
Adequacy of approximations in GW theory van Schilfgaarde, Mark; Kotani, Takao; Faleev, Sergey V. Physical Review B, Vol. 74, Issue 24 https://doi.org/10.1103/PhysRevB.74.245125	journal	December 2006
Self-consistent G W calculations for semiconductors and insulators Shishkin, M.; Kresse, G. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235102	journal	June 2007
Quasiparticle self-consistent G W method applied to localized 4 f electron systems Chantis, Athanasios N.; van Schilfgaarde, Mark; Kotani, Takao Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165126	journal	October 2007
Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional Armiento, R.; Kümmel, S.; Körzdörfer, T. Physical Review B, Vol. 77, Issue 16 https://doi.org/10.1103/PhysRevB.77.165106	journal	April 2008
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study Oba, Fumiyasu; Togo, Atsushi; Tanaka, Isao Physical Review B, Vol. 77, Issue 24 https://doi.org/10.1103/PhysRevB.77.245202	journal	June 2008
Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations King, P. D. C.; Veal, T. D.; Schleife, A. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevB.79.205205	journal	May 2009
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors Lany, Stephan; Zunger, Alex Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.085202	journal	August 2009
I-II-V half-Heusler compounds for optoelectronics: Ab initio calculations Kieven, David; Klenk, Reiner; Naghavi, Shahab Physical Review B, Vol. 81, Issue 7 https://doi.org/10.1103/PhysRevB.81.075208	journal	February 2010
Kohn-Sham potential with discontinuity for band gap materials Kuisma, M.; Ojanen, J.; Enkovaara, J. Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115106	journal	September 2010
Koopmans’ condition for density-functional theory Dabo, Ismaila; Ferretti, Andrea; Poilvert, Nicolas Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115121	journal	September 2010
Merits and limits of the modified Becke-Johnson exchange potential Koller, David; Tran, Fabien; Blaha, Peter Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195134	journal	May 2011
Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases Alam, Aftab; Johnson, D. D. Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.144202	journal	April 2012
Accurate determination of band gaps within density functional formalism Singh, Prashant; Harbola, Manoj K.; Sanyal, Biplab Physical Review B, Vol. 87, Issue 23 https://doi.org/10.1103/PhysRevB.87.235110	journal	June 2013
Gap renormalization of molecular crystals from density-functional theory Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Jain, Manish Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.081204	journal	August 2013
Total valence-band densities of states of III-V and II-VI compounds from x-ray photoemission spectroscopy Ley, L.; Pollak, R. A.; McFeely, F. R. Physical Review B, Vol. 9, Issue 2 https://doi.org/10.1103/PhysRevB.9.600	journal	January 1974
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory Refaely-Abramson, Sivan; Jain, Manish; Sharifzadeh, Sahar Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.081204	journal	August 2015
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
Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments Jin, Chuanhong; Lin, Fang; Suenaga, Kazu Physical Review Letters, Vol. 102, Issue 19 https://doi.org/10.1103/PhysRevLett.102.195505	journal	May 2009
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009
Efficient Band Gap Prediction for Solids Chan, M. K. Y.; Ceder, G. Physical Review Letters, Vol. 105, Issue 19 https://doi.org/10.1103/PhysRevLett.105.196403	journal	November 2010
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Stein, Tamar; Eisenberg, Helen; Kronik, Leeor Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.266802	journal	December 2010
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory Armiento, R.; Kümmel, S. Physical Review Letters, Vol. 111, Issue 3 https://doi.org/10.1103/PhysRevLett.111.036402	journal	July 2013
Location of the Zn 3 d States in ZnO Powell, R. A.; Spicer, W. E.; McMenamin, J. C. Physical Review Letters, Vol. 27, Issue 2 https://doi.org/10.1103/PhysRevLett.27.97	journal	July 1971
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Perdew, John P.; Parr, Robert G.; Levy, Mel Physical Review Letters, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevLett.49.1691	journal	December 1982
New Class of Materials: Half-Metallic Ferromagnets de Groot, R. A.; Mueller, F. M.; Engen, P. G. van Physical Review Letters, Vol. 50, Issue 25 https://doi.org/10.1103/PhysRevLett.50.2024	journal	June 1983
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Perdew, John P.; Levy, Mel Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1884	journal	November 1983
Density-Functional Theory of the Energy Gap Sham, L. J.; Schlüter, M. Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1888	journal	November 1983
Magnitude and Origin of the Band Gap in NiO Sawatzky, G. A.; Allen, J. W. Physical Review Letters, Vol. 53, Issue 24 https://doi.org/10.1103/PhysRevLett.53.2339	journal	December 1984
Optimized trial wave functions for quantum Monte Carlo calculations Umrigar, C. J.; Wilson, K. G.; Wilkins, J. W. Physical Review Letters, Vol. 60, Issue 17 https://doi.org/10.1103/PhysRevLett.60.1719	journal	April 1988
Quantum-Mechanical Interpretation of the Exchange-Correlation Potential of Kohn-Sham Density-Functional Theory Harbola, Manoj K.; Sahni, Viraht Physical Review Letters, Vol. 62, Issue 5 https://doi.org/10.1103/PhysRevLett.62.489	journal	January 1989
Exact Exchange Potential Band-Structure Calculations by the Linear Muffin-Tin Orbital–Atomic-Sphere Approximation Method for Si, Ge, C, and MnO Kotani, Takao Physical Review Letters, Vol. 74, Issue 15 https://doi.org/10.1103/PhysRevLett.74.2989	journal	April 1995
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao Physical Review Letters, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevLett.93.126406	journal	September 2004
Electron Correlations and the Minority-Spin Band Gap in Half-Metallic Heusler Alloys Chioncel, L.; Arrigoni, E.; Katsnelson, M. I. Physical Review Letters, Vol. 96, Issue 13 https://doi.org/10.1103/PhysRevLett.96.137203	journal	April 2006
Quasiparticle Self-Consistent G W Theory van Schilfgaarde, M.; Kotani, Takao; Faleev, S. Physical Review Letters, Vol. 96, Issue 22 https://doi.org/10.1103/PhysRevLett.96.226402	journal	June 2006
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections Shishkin, M.; Marsman, M.; Kresse, G. Physical Review Letters, Vol. 99, Issue 24 https://doi.org/10.1103/PhysRevLett.99.246403	journal	December 2007
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
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
The electronic properties of graphene Castro Neto, A. H.; Guinea, F.; Peres, N. M. R. Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162 https://doi.org/10.1103/RevModPhys.81.109	journal	January 2009
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
Half-metallic ferromagnets [Polumetallicheskie ferromagnetiki] Irkhin, V. Yu.; Katsnel'son, M. I. Uspekhi Fizicheskih Nauk, Vol. 164, Issue 7 https://doi.org/10.3367/UFNr.0164.199407b.0705	journal	January 1994

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Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement Tran, Fabien; Ehsan, Sohaib; Blaha, Peter Physical Review Materials, Vol. 2, Issue 2 https://doi.org/10.1103/physrevmaterials.2.023802	journal	February 2018
Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement Tran, Fabien; Ehsan, Sohaib; Blaha, Peter arXiv https://doi.org/10.48550/arxiv.1712.06508	text	January 2017

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Better band gaps with asymptotically corrected local exchange potentials

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