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Title: Theory of the special displacement method for electronic structure calculations at finite temperature

Journal Article · · Physical Review Research
ORCiD logo; ORCiD logo

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0020129
OSTI ID:
1605968
Journal Information:
Physical Review Research, Journal Name: Physical Review Research Vol. 2 Journal Issue: 1; ISSN 2643-1564
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (84)

Generalized Gradient Approximation Made Simple journal October 1996
Density-Functional Perturbation Theory for Quasi-Harmonic Calculations journal January 2010
Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines journal March 2016
Many-Body Effects on the Zero-Point Renormalization of the Band Structure journal May 2014
Phonon-Assisted Optical Absorption in Silicon from First Principles journal April 2012
Expression analysis of candidate genes for fatty acid composition in adipose tissue and identification of regulatory regions journal February 2018
Electron-Phonon Renormalization of the Direct Band Gap of Diamond journal December 2010
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides journal February 2014
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors journal March 2018
Vibrational averages along thermal lines journal January 2016
Resonant indirect optical absorption in germanium journal September 2017
Extracting E versus k ⃗ effective band structure from supercell calculations on alloys and impurities journal February 2012
Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs journal February 2013
Infrared Absorption Spectrum of Germanium journal July 1954
Ab initio Sternheimer-GW method for quasiparticle calculations using plane waves journal August 2013
Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the G W Method: Correlation-Enhanced Interactions and Superconductivity in Ba 1 − x K x BiO 3 journal May 2019
Theory of the temperature dependence of the direct gap of germanium journal February 1981
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Energy-band structure of Ge, Si, and GaAs: A thirty-band k ∙ p method journal December 2004
Ab initio theory of polarons: Formalism and applications journal June 2019
Approximate bandstructures of semiconductor alloys from tight-binding supercell calculations journal January 2007
Unified theory of electron–phonon renormalization and phonon-assisted optical absorption journal August 2014
Ab initio investigation on the experimental observation of metallic hydrogen journal October 2018
Theoretical Low Temperature Spectra of the Thallium Activated Potassium Chloride Phosphor journal April 1951
Maximally localized generalized Wannier functions for composite energy bands journal November 1997
Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles journal November 2016
Ab Initio Finite-Temperature Excitons journal September 2008
Band-structure calculations for semiconductors within generalized-density-functional theory journal February 1999
Electron–phonon coupling in semiconductors within the GW approximation journal December 2018
Empirical spds * tight-binding calculation for cubic semiconductors: General method and material parameters journal March 1998
Anisotropic mean-square displacements (MSD) in single-crystals of 2 H - and 3 R -MoS 2 journal August 1983
Optical Properties of Zn 2 Mo 3 O 8 : Combination of Theoretical and Experimental Study journal October 2017
Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene journal September 2012
Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation journal December 2014
Low-temperature semiconductor band-gap thermal shifts: T 4 shifts from ordinary acoustic and T 2 from piezoacoustic coupling journal January 2017
Notes on Generating Functions of Polynomials: (2) Hermite Polynomials journal July 1933
Density-Functional Theory of Polar Insulators journal January 1997
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice journal December 2015
Phonon-assisted optical absorption in BaSnO 3 from first principles journal March 2018
Anharmonic stabilization and band gap renormalization in the perovskite CsSnI 3 journal November 2015
Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study journal June 2014
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells journal November 2015
First-principles study of direct and indirect optical absorption in BaSnO 3 journal February 2018
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure journal August 2015
Electron-phonon interactions from first principles journal February 2017
Temperature Dependence of the Energy Gap in Semiconductors journal June 1951
Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes journal January 2005
Exciton-Phonon Coupling in the Ultraviolet Absorption and Emission Spectra of Bulk Hexagonal Boron Nitride journal May 2019
The Franck‐Condon Principle and Its Application to Crystals journal November 1952
Electron–phonon interaction in tetrahedral semiconductors journal January 2005
Electron–phonon coupling from finite differences journal February 2018
First-principles thermodynamical properties of semiconductors journal June 1990
Practical application of zone-folding concepts in tight-binding calculations journal March 2005
Stochastic Approach to Phonon-Assisted Optical Absorption journal October 2015
Berry Phases in Electronic Structure Theory January 2018
Phonons and related crystal properties from density-functional perturbation theory journal July 2001
Renormalization of the Optical Response of Semiconductors by Electron-Phonon Interaction journal December 2001
Symmetry Properties of the Normal Vibrations of a Crystal journal January 1968
Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature journal September 1996
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory journal June 1999
First-principles electron transport with phonon coupling: Large scale at low cost journal October 2017
Direct and indirect optical absorptions of cubic BAs and BSb journal December 2019
Temperature dependence of the electronic structure of semiconductors and insulators journal September 2015
Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices journal July 2018
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
Theory of the temperature dependence of electronic band structures journal June 1976
Temperature-dependent excitonic effects in the optical properties of single-layer MoS 2 journal April 2016
Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN journal September 2016
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding journal January 2014
Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure journal November 2010
Lattice dynamics of anharmonic solids from first principles journal November 2011
Many-body effects on extended x-ray absorption fine structure amplitudes journal June 1980
Ground State of the Electron Gas by a Stochastic Method journal August 1980
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal April 1990
Electron-phonon interactions and superconductivity in Si, Ge, and Sn journal October 1986
Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride journal December 2018
One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization journal August 2016
Quantum nuclear dynamics in the photophysics of diamondoids journal June 2013
Temperature dependence of the indirect energy gap in crystalline silicon journal May 1996
Interband critical points of GaAs and their temperature dependence journal June 1987
X-Ray Structure Factors of Germanium Determined from the Half-Widths of Bragg-Case Diffraction Curves journal August 1974
Quasiparticle band structures and optical properties of strained monolayer MoS 2 and WS 2 journal April 2013
Finite temperature optoelectronic properties of BAs from first principles journal June 2019
Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors journal July 1976

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