Structural impact on the eigenenergy renormalization for carbon and silicon allotropes and boron nitride polymorphs
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1436203
- Grant/Contract Number:
- SC0006433
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 20; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Tutchton, Roxanne, Marchbanks, Christopher, and Wu, Zhigang. Structural impact on the eigenenergy renormalization for carbon and silicon allotropes and boron nitride polymorphs. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.97.205104.
Tutchton, Roxanne, Marchbanks, Christopher, & Wu, Zhigang. Structural impact on the eigenenergy renormalization for carbon and silicon allotropes and boron nitride polymorphs. United States. https://doi.org/10.1103/PhysRevB.97.205104
Tutchton, Roxanne, Marchbanks, Christopher, and Wu, Zhigang. Mon .
"Structural impact on the eigenenergy renormalization for carbon and silicon allotropes and boron nitride polymorphs". United States. https://doi.org/10.1103/PhysRevB.97.205104.
@article{osti_1436203,
title = {Structural impact on the eigenenergy renormalization for carbon and silicon allotropes and boron nitride polymorphs},
author = {Tutchton, Roxanne and Marchbanks, Christopher and Wu, Zhigang},
abstractNote = {},
doi = {10.1103/PhysRevB.97.205104},
journal = {Physical Review B},
number = 20,
volume = 97,
place = {United States},
year = {Mon May 07 00:00:00 EDT 2018},
month = {Mon May 07 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.97.205104
https://doi.org/10.1103/PhysRevB.97.205104
Other availability
Cited by: 9 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:
Origin and temperature dependence of the first direct gap of diamond
journal, August 1992
- Logothetidis, S.; Petalas, J.; Polatoglou, H. M.
- Physical Review B, Vol. 46, Issue 8
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
Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions
journal, November 1954
- Sternheimer, R. M.
- Physical Review, Vol. 96, Issue 4
Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines
journal, March 2016
- Monserrat, Bartomeu
- Physical Review B, Vol. 93, Issue 10
First-principles study of two- and one-dimensional honeycomb structures of boron nitride
journal, March 2009
- Topsakal, M.; Aktürk, E.; Ciraci, S.
- Physical Review B, Vol. 79, Issue 11
Nonadiabatic Kohn Anomaly in a Doped Graphene Monolayer
journal, December 2006
- Lazzeri, Michele; Mauri, Francesco
- Physical Review Letters, Vol. 97, Issue 26
Maximally localized Wannier functions: Theory and applications
journal, October 2012
- Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R.
- Reviews of Modern Physics, Vol. 84, Issue 4
Temperature Dependence of the Energy Gap of Semiconductors in the Low-Temperature Limit
journal, May 2004
- Cardona, Manuel; Meyer, T. A.; Thewalt, M. L. W.
- Physical Review Letters, Vol. 92, Issue 19
Spin-orbit gap of graphene: First-principles calculations
journal, January 2007
- Yao, Yugui; Ye, Fei; Qi, Xiao-Liang
- Physical Review B, Vol. 75, Issue 4
Exact Coulomb cutoff technique for supercell calculations
journal, May 2006
- Rozzi, Carlo A.; Varsano, Daniele; Marini, Andrea
- Physical Review B, Vol. 73, Issue 20
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
wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008
- Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
- Computer Physics Communications, Vol. 178, Issue 9
Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach
journal, October 2010
- Calandra, Matteo; Profeta, Gianni; Mauri, Francesco
- Physical Review B, Vol. 82, Issue 16
Coupled Electron-Phonon System
journal, August 1963
- Engelsberg, S.; Schrieffer, J. R.
- Physical Review, Vol. 131, Issue 3
Bandgap Opening by Patterning Graphene
journal, July 2013
- Dvorak, Marc; Oswald, William; Wu, Zhigang
- Scientific Reports, Vol. 3, Issue 1
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986
- Hybertsen, Mark S.; Louie, Steven G.
- Physical Review B, Vol. 34, Issue 8, p. 5390-5413
Characterization of wurtzite type boron nitride synthesized by shock compression
journal, June 1974
- Sōma, T.; Sawaoka, A.; Saito, S.
- Materials Research Bulletin, Vol. 9, Issue 6
Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene
journal, September 2012
- Cannuccia, E.; Marini, A.
- The European Physical Journal B, Vol. 85, Issue 9
Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
journal, December 2014
- Poncé, S.; Antonius, G.; Gillet, Y.
- Physical Review B, Vol. 90, Issue 21
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Electron-phonon coupling in the C fullerene within the many-body approach
journal, October 2011
- Faber, Carina; Janssen, Jonathan Laflamme; Côté, Michel
- Physical Review B, Vol. 84, Issue 15
Structural and Electronic Properties of Silicene on MgX 2 (X = Cl, Br, and I)
journal, June 2014
- Zhu, Jiajie; Schwingenschlögl, Udo
- ACS Applied Materials & Interfaces, Vol. 6, Issue 14
Giant Nonadiabatic Effects in Layer Metals: Raman Spectra of Intercalated Graphite Explained
journal, June 2008
- Saitta, A. Marco; Lazzeri, Michele; Calandra, Matteo
- Physical Review Letters, Vol. 100, Issue 22
Atomic structure of the phase of silicene on Ag(111)
journal, July 2014
- Cahangirov, Seymur; Özçelik, Veli Ongun; Xian, Lede
- Physical Review B, Vol. 90, Issue 3
Optical phonons in carbon nanotubes: Kohn anomalies, Peierls distortions, and dynamic effects
journal, January 2007
- Piscanec, Stefano; Lazzeri, Michele; Robertson, J.
- Physical Review B, Vol. 75, Issue 3
Calculation of ground-state and optical properties of boron nitrides in the hexagonal, cubic, and wurtzite structures
journal, October 1991
- Xu, Yong-Nian; Ching, W. Y.
- Physical Review B, Vol. 44, Issue 15
Two-gap superconductivity in heavily -doped graphene: Ab initio Migdal-Eliashberg theory
journal, July 2014
- Margine, E. R.; Giustino, Feliciano
- Physical Review B, Vol. 90, Issue 1
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells
journal, November 2015
- Lloyd-Williams, Jonathan H.; Monserrat, Bartomeu
- Physical Review B, Vol. 92, Issue 18
Electron-phonon interactions from first principles
journal, February 2017
- Giustino, Feliciano
- Reviews of Modern Physics, Vol. 89, Issue 1
Temperature Dependence of the Energy Gap in Semiconductors
journal, June 1951
- Fan, H. Y.
- Physical Review, Vol. 82, Issue 6
Synthesis of the Cubic Form of Boron Nitride
journal, March 1961
- Wentorf, R. H.
- The Journal of Chemical Physics, Vol. 34, Issue 3, p. 809-812
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Direct Transformation of Hexagonal Boron Nitride to Denser Forms
journal, March 1963
- Bundy, F. P.; Wentorf, R. H.
- The Journal of Chemical Physics, Vol. 38, Issue 5
Tuning the electronic structure of silicene and germanene by biaxial strain and electric field
journal, June 2015
- Yan, Jia-An; Gao, Shang-Peng; Stein, Ryan
- Physical Review B, Vol. 91, Issue 24
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
The Franck‐Condon Principle and Its Application to Crystals
journal, November 1952
- Lax, Melvin
- The Journal of Chemical Physics, Vol. 20, Issue 11
X-ray diffraction data for graphite to 20 GPa
journal, July 1989
- Zhao, You Xiang; Spain, Ian L.
- Physical Review B, Vol. 40, Issue 2
Efficient pseudopotentials for plane-wave calculations
journal, January 1991
- Troullier, N.; Martins, José Luriaas
- Physical Review B, Vol. 43, Issue 3
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal
journal, May 2004
- Watanabe, Kenji; Taniguchi, Takashi; Kanda, Hisao
- Nature Materials, Vol. 3, Issue 6
A First-Principle Calculation of the Temperature Dependence of the Indirect Band Gap of Silicon
journal, November 1989
- King-Smith, R. D.; Needs, R. J.; Heine, V.
- Europhysics Letters (EPL), Vol. 10, Issue 6
More accurate generalized gradient approximation for solids
journal, June 2006
- Wu, Zhigang; Cohen, R. E.
- Physical Review B, Vol. 73, Issue 23
Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene
journal, February 2016
- Margine, E. R.; Lambert, Henry; Giustino, Feliciano
- Scientific Reports, Vol. 6, Issue 1
Ultraviolet and infrared spectra of cubic boron nitride
journal, March 1974
- Chrenko, R. M.
- Solid State Communications, Vol. 14, Issue 6
Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001
- Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
- Reviews of Modern Physics, Vol. 73, Issue 2
Isotope effects on the optical spectra of semiconductors
journal, November 2005
- Cardona, Manuel; Thewalt, M. L. W.
- Reviews of Modern Physics, Vol. 77, Issue 4
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
journal, May 2005
- Mounet, Nicolas; Marzari, Nicola
- Physical Review B, Vol. 71, Issue 20
Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004
- Novoselov, K. S.
- Science, Vol. 306, Issue 5696, p. 666-669
Temperature dependence of the electronic structure of semiconductors and insulators
journal, September 2015
- Poncé, S.; Gillet, Y.; Laflamme Janssen, J.
- The Journal of Chemical Physics, Vol. 143, Issue 10
Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite
journal, August 2008
- Lazzeri, Michele; Attaccalite, Claudio; Wirtz, Ludger
- Physical Review B, Vol. 78, Issue 8
Zur Quantentheorie der Molekeln
journal, January 1927
- Born, M.; Oppenheimer, R.
- Annalen der Physik, Vol. 389, Issue 20
Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
journal, February 2014
- Poncé, S.; Antonius, G.; Boulanger, P.
- Computational Materials Science, Vol. 83
Theory of the temperature dependence of electronic band structures
journal, June 1976
- Allen, P. B.; Heine, V.
- Journal of Physics C: Solid State Physics, Vol. 9, Issue 12
First-principles calculations of the superconducting properties in Li-decorated monolayer graphene within the anisotropic Migdal-Eliashberg formalism
journal, August 2016
- Zheng, Jing-Jing; Margine, E. R.
- Physical Review B, Vol. 94, Issue 6
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase
journal, January 2014
- De, Amrit; Pryor, Craig E.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 4
Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure
journal, November 2010
- Gonze, X.; Boulanger, P.; Côté, M.
- Annalen der Physik, Vol. 523, Issue 1-2
Band-structure calculations for boron nitrides with three different crystal structures
journal, March 1987
- Park, K. T.; Terakura, K.; Hamada, N.
- Journal of Physics C: Solid State Physics, Vol. 20, Issue 9
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
journal, December 2016
- Poncé, S.; Margine, E. R.; Verdi, C.
- Computer Physics Communications, Vol. 209
Breakdown of the adiabatic Born–Oppenheimer approximation in graphene
journal, February 2007
- Pisana, Simone; Lazzeri, Michele; Casiraghi, Cinzia
- Nature Materials, Vol. 6, Issue 3
Kohn anomalies and nonadiabaticity in doped carbon nanotubes
journal, March 2007
- Caudal, Nicolas; Saitta, A. Marco; Lazzeri, Michele
- Physical Review B, Vol. 75, Issue 11
Electron-phonon interaction using Wannier functions
journal, October 2007
- Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G.
- Physical Review B, Vol. 76, Issue 16
Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers
journal, August 2010
- Song, Li; Ci, Lijie; Lu, Hao
- Nano Letters, Vol. 10, Issue 8, p. 3209-3215
Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon
journal, April 2012
- Vogt, Patrick; De Padova, Paola; Quaresima, Claudio
- Physical Review Letters, Vol. 108, Issue 15
One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization
journal, August 2016
- Zacharias, Marios; Giustino, Feliciano
- Physical Review B, Vol. 94, Issue 7
yambo: An ab initio tool for excited state calculations
journal, August 2009
- Marini, Andrea; Hogan, Conor; Grüning, Myrta
- Computer Physics Communications, Vol. 180, Issue 8
Ab initio study of phase transformations in boron nitride
journal, January 2003
- Yu, W. J.; Lau, W. M.; Chan, S. P.
- Physical Review B, Vol. 67, Issue 1