Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1184695
- Grant/Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 91 Journal Issue: 24; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Gopal, Priya, Fornari, Marco, Curtarolo, Stefano, Agapito, Luis A., Liyanage, Laalitha S. I., and Nardelli, Marco Buongiorno. Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.245202.
Gopal, Priya, Fornari, Marco, Curtarolo, Stefano, Agapito, Luis A., Liyanage, Laalitha S. I., & Nardelli, Marco Buongiorno. Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional. United States. https://doi.org/10.1103/PhysRevB.91.245202
Gopal, Priya, Fornari, Marco, Curtarolo, Stefano, Agapito, Luis A., Liyanage, Laalitha S. I., and Nardelli, Marco Buongiorno. Thu .
"Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional". United States. https://doi.org/10.1103/PhysRevB.91.245202.
@article{osti_1184695,
title = {Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional},
author = {Gopal, Priya and Fornari, Marco and Curtarolo, Stefano and Agapito, Luis A. and Liyanage, Laalitha S. I. and Nardelli, Marco Buongiorno},
abstractNote = {},
doi = {10.1103/PhysRevB.91.245202},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 24,
volume = 91,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2015},
month = {Thu Jun 04 00:00:00 EDT 2015}
}
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https://doi.org/10.1103/PhysRevB.91.245202
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Works referenced in this record:
Total valence-band densities of states of III-V and II-VI compounds from x-ray photoemission spectroscopy
journal, January 1974
- Ley, L.; Pollak, R. A.; McFeely, F. R.
- Physical Review B, Vol. 9, Issue 2
Effects of cation states on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors
journal, July 2006
- Janotti, Anderson; Segev, David; Van de Walle, Chris G.
- Physical Review B, Vol. 74, Issue 4
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
Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach
journal, October 2013
- Calzolari, Arrigo; Nardelli, Marco Buongiorno
- Scientific Reports, Vol. 3, Issue 1
Transferable pair potentials for CdS and ZnS crystals
journal, June 2012
- Grünwald, Michael; Zayak, Alexey; Neaton, Jeffrey B.
- The Journal of Chemical Physics, Vol. 136, Issue 23
Band offsets of CuInSe /CdS and CuInSe /ZnS (110) interfaces: A hybrid density functional theory study
journal, July 2013
- Hinuma, Yoyo; Oba, Fumiyasu; Kumagai, Yu
- Physical Review B, Vol. 88, Issue 3
Effective and accurate representation of extended Bloch states on finite Hilbert spaces
journal, October 2013
- Agapito, Luis A.; Ferretti, Andrea; Calzolari, Arrigo
- Physical Review B, Vol. 88, Issue 16
Stability of rocksalt phase of zinc oxide under strong compression: Synchrotron x-ray diffraction experiments and first-principles calculation studies
journal, November 2006
- Liu, Haozhe; Tse, John S.; Mao, Ho-kwang
- Journal of Applied Physics, Vol. 100, Issue 9
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
Self-interaction and relaxation-corrected pseudopotentials for II-VI semiconductors
journal, August 1996
- Vogel, Dirk; Krüger, Peter; Pollmann, Johannes
- Physical Review B, Vol. 54, Issue 8
Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory
journal, March 2008
- Fan, Changzeng; Wang, Qiang; Li, Lixiang
- Applied Physics Letters, Vol. 92, Issue 10
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
journal, November 2005
- Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 123, Issue 17
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
First-principles study of ground- and excited-state properties of , , and polymorphs
journal, June 2006
- Schleife, A.; Fuchs, F.; Furthmüller, J.
- Physical Review B, Vol. 73, Issue 24
Spin-phonon coupling effects in transition-metal perovskites: A DFT + and hybrid-functional study
journal, February 2012
- Hong, Jiawang; Stroppa, Alessandro; Íñiguez, Jorge
- Physical Review B, Vol. 85, Issue 5
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Band gaps, crystal-field splitting, spin-orbit coupling, and exciton binding energies in ZnO under hydrostatic pressure
journal, April 1995
- Mang, A.; Reimann, K.; Rübenacke, St.
- Solid State Communications, Vol. 94, Issue 4
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
The high-throughput highway to computational materials design
journal, February 2013
- Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
- Nature Materials, Vol. 12, Issue 3
Accurate Band Gaps for Semiconductors from Density Functional Theory
journal, January 2011
- Xiao, Hai; Tahir-Kheli, Jamil; Goddard, William A.
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 3
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982
- Perdew, John P.; Parr, Robert G.; Levy, Mel
- Physical Review Letters, Vol. 49, Issue 23
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997
- Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
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
Strain effects and band parameters in MgO, ZnO, and CdO
journal, October 2012
- Yan, Qimin; Rinke, Patrick; Winkelnkemper, Momme
- Applied Physics Letters, Vol. 101, Issue 15
A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
journal, October 2014
- Taylor, Richard H.; Rose, Frisco; Toher, Cormac
- Computational Materials Science, Vol. 93
Thin epitaxial films of wide gap II–VI compounds studied by spectroscopic ellipsometry
journal, October 1993
- Rossow, U.; Werninghaus, T.; Zahn, D. R. T.
- Thin Solid Films, Vol. 233, Issue 1-2
Formation of mixed phases and mutual chemical analogs in ZnTe–CdS films
journal, December 2003
- Lakshmi, N.; Madhusudhana Rao, N.; Venugopal, R.
- Materials Chemistry and Physics, Vol. 82, Issue 3
High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- Computational Materials Science, Vol. 49, Issue 2
A first principle study of pressure-induced effects on phase transitions, band structures and elasticity of zinc oxide
journal, July 2014
- Kuang, Fang-Guang; Kuang, Xiao-Yu; Kang, Shu-Ying
- Materials Science in Semiconductor Processing, Vol. 23
Density-Functional Theory of the Energy Gap
journal, November 1983
- Sham, L. J.; Schlüter, M.
- Physical Review Letters, Vol. 51, Issue 20
Quasiparticle band structure based on a generalized Kohn-Sham scheme
journal, September 2007
- Fuchs, F.; Furthmüller, J.; Bechstedt, F.
- Physical Review B, Vol. 76, Issue 11
Normal modes of vibrations in ZnSe
journal, September 1971
- Hennion, B.; Moussa, F.; Pepy, G.
- Physics Letters A, Vol. 36, Issue 5
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983
- Perdew, John P.; Levy, Mel
- Physical Review Letters, Vol. 51, Issue 20
Linear response approach to the calculation of the effective interaction parameters in the method
journal, January 2005
- Cococcioni, Matteo; de Gironcoli, Stefano
- Physical Review B, Vol. 71, Issue 3
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
journal, April 2012
- Peverati, Roberto; Truhlar, Donald G.
- The Journal of Chemical Physics, Vol. 136, Issue 13
Lattice dynamics of cadmium telluride
journal, July 1974
- Rowe, J. M.; Nicklow, R. M.; Price, D. L.
- Physical Review B, Vol. 10, Issue 2
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013
- Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
- International Journal of Quantum Chemistry, Vol. 114, Issue 1
Phonon dispersion and phonon densities of states for ZnS and ZnTe
journal, May 1974
- Vagelatos, N.; Wehe, D.; King, J. S.
- The Journal of Chemical Physics, Vol. 60, Issue 9
Frequency-dependent screened interaction in Ni within the random-phase approximation
journal, February 1998
- Springer, M.; Aryasetiawan, F.
- Physical Review B, Vol. 57, Issue 8
Ab initio high-pressure structural and electronic properties of ZnS
journal, March 1993
- Jaffe, J. E.; Pandey, R.; Seel, M. J.
- Physical Review B, Vol. 47, Issue 11
Valence-band orbital character of CdO: A synchrotron-radiation photoelectron spectroscopy and density functional theory study
journal, April 2014
- Mudd, J. J.; Lee, Tien-Lin; Muñoz-Sanjosé, V.
- Physical Review B, Vol. 89, Issue 16
u parameters for the wurtzite structure of ZnS and ZnO using powder neutron diffraction
journal, December 1989
- Kisi, E. H.; Elcombe, M. M.
- Acta Crystallographica Section C Crystal Structure Communications, Vol. 45, Issue 12
Strain-assisted structural transformation and band gap tuning in BeO, MgTe, CdS and 2H-SiC: A hybrid density functional study
journal, June 2014
- Shi, Liwei; Qin, Yun; Hu, Jing
- EPL (Europhysics Letters), Vol. 106, Issue 5
Orbital-dependent density functionals: Theory and applications
journal, January 2008
- Kümmel, Stephan; Kronik, Leeor
- Reviews of Modern Physics, Vol. 80, Issue 1
Photoemission Studies of Wurtzite Zinc Oxide
journal, October 1972
- Powell, R. A.; Spicer, W. E.; McMenamin, J. C.
- Physical Review B, Vol. 6, Issue 8
Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory
journal, September 2011
- Burbano, Mario; Scanlon, David O.; Watson, Graeme W.
- Journal of the American Chemical Society, Vol. 133, Issue 38
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Theoretical study of ZnO phases using a screened hybrid density functional
journal, December 2006
- Uddin, Jamal; Scuseria, Gustavo E.
- Physical Review B, Vol. 74, Issue 24
U -calculation of the LSDA + U functional using the hybrid B3LYP and HSE functionals
journal, October 2012
- Andriotis, Antonis N.; Mpourmpakis, Giannis; Lisenkov, Sergey
- physica status solidi (b), Vol. 250, Issue 2
The GW method
journal, March 1998
- Aryasetiawan, F.; Gunnarsson, O.
- Reports on Progress in Physics, Vol. 61, Issue 3
Reformulation of as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery
journal, January 2015
- Agapito, Luis A.; Curtarolo, Stefano; Buongiorno Nardelli, Marco
- Physical Review X, Vol. 5, Issue 1
Temperature dependence of the direct bandgap and transport properties of CdO
journal, January 2013
- Vasheghani Farahani, S. K.; Muñoz-Sanjosé, V.; Zúñiga-Pérez, J.
- Applied Physics Letters, Vol. 102, Issue 2
Full multiple scattering analysis of XANES at the and edges in CdO films combined with a soft-x-ray emission investigation
journal, August 2010
- Demchenko, I. N.; Denlinger, J. D.; Chernyshova, M.
- Physical Review B, Vol. 82, Issue 7
Self-consistent calculations for semiconductors and insulators
journal, June 2007
- Shishkin, M.; Kresse, G.
- Physical Review B, Vol. 75, Issue 23
Review of zincblende ZnO: Stability of metastable ZnO phases
journal, October 2007
- Ashrafi, A.; Jagadish, C.
- Journal of Applied Physics, Vol. 102, Issue 7
Strain-assisted bandgap modulation in Zn based II-VI semiconductors
journal, June 2012
- Yadav, S. K.; Ramprasad, R.
- Applied Physics Letters, Vol. 100, Issue 24
Theoretical unification of hybrid-DFT and methods for the treatment of localized orbitals
journal, July 2014
- Ivády, Viktor; Armiento, Rickard; Szász, Krisztián
- Physical Review B, Vol. 90, Issue 3
Density-functional calculation of the parameters in the Anderson model: Application to Mn in CdTe
journal, January 1989
- Gunnarsson, O.; Andersen, O. K.; Jepsen, O.
- Physical Review B, Vol. 39, Issue 3
Fuelling discovery by sharing
journal, February 2013
- ,
- Nature Materials, Vol. 12, Issue 3, p. 173-173
High-pressure Raman scattering of CdO thin films grown by metal-organic vapor phase epitaxy
journal, February 2013
- Oliva, R.; Ibáñez, J.; Artús, L.
- Journal of Applied Physics, Vol. 113, Issue 5
Ab initio transport properties of nanostructures from maximally localized Wannier functions
journal, January 2004
- Calzolari, Arrigo; Marzari, Nicola; Souza, Ivo
- Physical Review B, Vol. 69, Issue 3