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

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

Not Available

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 Journal Issue: 1 Vol. 2; ISSN 2643-1564; ISSN PPRHAI
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (91)

Renormalization of the Optical Response of Semiconductors by Electron-Phonon Interaction journal December 2001
Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure journal November 2010
X-Ray Structure Factors of Germanium Determined from the Half-Widths of Bragg-Case Diffraction Curves journal August 1974
Space-Filling Curves book December 1993
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory journal June 1999
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
Electron–phonon interaction in tetrahedral semiconductors journal January 2005
Berry Phases in Electronic Structure Theory January 2018
Optical Properties of Zn 2 Mo 3 O 8 : Combination of Theoretical and Experimental Study journal October 2017
Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles journal November 2016
Quantum nuclear dynamics in the photophysics of diamondoids journal June 2013
Expression analysis of candidate genes for fatty acid composition in adipose tissue and identification of regulatory regions journal February 2018
The Franck‐Condon Principle and Its Application to Crystals journal November 1952
Temperature dependence of the indirect energy gap in crystalline silicon journal May 1996
Temperature dependence of the electronic structure of semiconductors and insulators journal September 2015
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice journal December 2015
First-principles study of direct and indirect optical absorption in BaSnO 3 journal February 2018
Theory of the temperature dependence of electronic band structures journal June 1976
Approximate bandstructures of semiconductor alloys from tight-binding supercell calculations journal January 2007
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Unified theory of electron–phonon renormalization and phonon-assisted optical absorption journal August 2014
Electron–phonon coupling from finite differences journal February 2018
Electron–phonon coupling in semiconductors within the GW approximation journal December 2018
Theoretical Low Temperature Spectra of the Thallium Activated Potassium Chloride Phosphor journal April 1951
Temperature Dependence of the Energy Gap in Semiconductors journal June 1951
Infrared Absorption Spectrum of Germanium journal July 1954
Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices journal July 2018
Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors journal July 1976
Many-body effects on extended x-ray absorption fine structure amplitudes journal June 1980
Theory of the temperature dependence of the direct gap of germanium journal February 1981
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Electron-phonon interactions and superconductivity in Si, Ge, and Sn journal October 1986
Interband critical points of GaAs and their temperature dependence journal June 1987
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal April 1990
Maximally localized generalized Wannier functions for composite energy bands journal November 1997
Empirical spds * tight-binding calculation for cubic semiconductors: General method and material parameters journal March 1998
Band-structure calculations for semiconductors within generalized-density-functional theory journal February 1999
Energy-band structure of Ge, Si, and GaAs: A thirty-band k ∙ p method journal December 2004
Practical application of zone-folding concepts in tight-binding calculations journal March 2005
Lattice dynamics of anharmonic solids from first principles journal November 2011
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
Quasiparticle band structures and optical properties of strained monolayer MoS 2 and WS 2 journal April 2013
Ab initio Sternheimer-GW method for quasiparticle calculations using plane waves journal August 2013
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
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides journal February 2014
Electron-electron and electron-phonon correlation effects on the finite-temperature electronic and optical properties of zinc-blende GaN journal February 2014
Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study journal June 2014
Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation journal December 2014
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure journal August 2015
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells journal November 2015
Anharmonic stabilization and band gap renormalization in the perovskite CsSnI 3 journal November 2015
Vibrational averages along thermal lines journal January 2016
Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines journal March 2016
Temperature-dependent excitonic effects in the optical properties of single-layer MoS 2 journal April 2016
One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization journal August 2016
Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN journal September 2016
Low-temperature semiconductor band-gap thermal shifts: T 4 shifts from ordinary acoustic and T 2 from piezoacoustic coupling journal January 2017
Resonant indirect optical absorption in germanium journal September 2017
First-principles electron transport with phonon coupling: Large scale at low cost journal October 2017
Phonon-assisted optical absorption in BaSnO 3 from first principles journal March 2018
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors journal March 2018
Ab initio investigation on the experimental observation of metallic hydrogen journal October 2018
Optical absorption driven by dynamical symmetry breaking in indium oxide journal October 2018
Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride journal December 2018
Ab initio theory of polarons: Formalism and applications journal June 2019
Ab Initio Finite-Temperature Excitons journal September 2008
Electron-Phonon Renormalization of the Direct Band Gap of Diamond journal December 2010
Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene journal December 2011
Phonon-Assisted Optical Absorption in Silicon from First Principles journal April 2012
Many-Body Effects on the Zero-Point Renormalization of the Band Structure journal May 2014
Stochastic Approach to Phonon-Assisted Optical Absorption journal October 2015
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
Exciton-Phonon Coupling in the Ultraviolet Absorption and Emission Spectra of Bulk Hexagonal Boron Nitride journal May 2019
Ground State of the Electron Gas by a Stochastic Method journal August 1980
First-principles thermodynamical properties of semiconductors journal June 1990
Generalized Gradient Approximation Made Simple journal October 1996
Density-Functional Theory of Polar Insulators journal January 1997
Quantum and Thermal Fluctuation Effects on the Photoabsorption Spectra of Clusters journal May 2004
Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes journal January 2005
Temperature effects on the electronic band structure of PbTe from first principles journal May 2019
Finite temperature optoelectronic properties of BAs from first principles journal June 2019
Symmetry Properties of the Normal Vibrations of a Crystal journal January 1968
Phonons and related crystal properties from density-functional perturbation theory journal July 2001
Electron-phonon interactions from first principles journal February 2017
Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature journal September 1996
Anisotropic mean-square displacements (MSD) in single-crystals of 2 H - and 3 R -MoS 2 journal August 1983
Notes on Generating Functions of Polynomials: (2) Hermite Polynomials journal July 1933
Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene journal September 2012
Direct and indirect optical absorptions of cubic BAs and BSb journal December 2019
Density-Functional Perturbation Theory for Quasi-Harmonic Calculations journal January 2010

Similar Records

Thermofield Theory for Finite-Temperature Electronic Structure
Journal Article · 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:2349218
Electronic-structure calculations based on the finite-element method
Journal Article · 1995 · Physical Review, B: Condensed Matter · OSTI ID:112972
Calculating temperature fields in honeycomb structures by the finite-element method
Journal Article · 1987 · J. Eng. Phys. (Engl. Transl.); (United States) · OSTI ID:5673551

Related Subjects