DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Published Article
Journal Name:
Physical Review Research
Additional Journal Information:
Journal Name: Physical Review Research Journal Volume: 2 Journal Issue: 1; Journal ID: ISSN 2643-1564
American Physical Society
Country of Publication:
United States

Citation Formats

Zacharias, Marios, and Giustino, Feliciano. Theory of the special displacement method for electronic structure calculations at finite temperature. United States: N. p., 2020. Web. doi:10.1103/PhysRevResearch.2.013357.
Zacharias, Marios, & Giustino, Feliciano. Theory of the special displacement method for electronic structure calculations at finite temperature. United States.
Zacharias, Marios, and Giustino, Feliciano. Mon . "Theory of the special displacement method for electronic structure calculations at finite temperature". United States.
title = {Theory of the special displacement method for electronic structure calculations at finite temperature},
author = {Zacharias, Marios and Giustino, Feliciano},
abstractNote = {},
doi = {10.1103/PhysRevResearch.2.013357},
journal = {Physical Review Research},
number = 1,
volume = 2,
place = {United States},
year = {2020},
month = {3}

Works referenced in this record:

Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene
journal, December 2011

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
  • DOI: 10.1103/PhysRevLett.77.3865

Density-Functional Perturbation Theory for Quasi-Harmonic Calculations
journal, January 2010

  • Baroni, S.; Giannozzi, P.; Isaev, E.
  • Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1
  • DOI: 10.2138/rmg.2010.71.3

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

  • Revilla, Manuel; Puig-Oliveras, Anna; Crespo-Piazuelo, Daniel
  • Scientific Reports, Vol. 8, Issue 1
  • DOI: 10.1038/s41598-018-20473-3

Electron-Phonon Renormalization of the Direct Band Gap of Diamond
journal, December 2010

Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
journal, March 2018

Electron-electron and electron-phonon correlation effects on the finite-temperature electronic and optical properties of zinc-blende GaN
journal, February 2014

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

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

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

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

  • Boykin, Timothy B.; Kharche, Neerav; Klimeck, Gerhard
  • Journal of Physics: Condensed Matter, Vol. 19, Issue 3
  • DOI: 10.1088/0953-8984/19/3/036203

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

  • Saidi, Wissam A.; Poncé, Samuel; Monserrat, Bartomeu
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 24
  • DOI: 10.1021/acs.jpclett.6b02560

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

  • Karsai, Ferenc; Engel, Manuel; Flage-Larsen, Espen
  • New Journal of Physics, Vol. 20, Issue 12
  • DOI: 10.1088/1367-2630/aaf53f

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

  • Schönfeld, B.; Huang, J. J.; Moss, S. C.
  • Acta Crystallographica Section B Structural Science, Vol. 39, Issue 4
  • DOI: 10.1107/S0108768183002645

Optical Properties of Zn 2 Mo 3 O 8 : Combination of Theoretical and Experimental Study
journal, October 2017

  • Biswas, Tathagata; Ravindra, Pramod; Athresh, Eashwer
  • The Journal of Physical Chemistry C, Vol. 121, Issue 44
  • DOI: 10.1021/acs.jpcc.7b07473

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

  • Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J.
  • The Journal of Chemical Physics, Vol. 143, Issue 24
  • DOI: 10.1063/1.4938029

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

  • Patrick, Christopher E.; Jacobsen, Karsten W.; Thygesen, Kristian S.
  • Physical Review B, Vol. 92, Issue 20
  • DOI: 10.1103/PhysRevB.92.201205

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

  • Kang, Youngho; Peelaers, Hartwin; Krishnaswamy, Karthik
  • Applied Physics Letters, Vol. 112, Issue 6
  • DOI: 10.1063/1.5013641

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

Quantum and Thermal Fluctuation Effects on the Photoabsorption Spectra of Clusters
journal, May 2004

Exciton-Phonon Coupling in the Ultraviolet Absorption and Emission Spectra of Bulk Hexagonal Boron Nitride
journal, May 2019

  • Paleari, Fulvio; P. C. Miranda, Henrique; Molina-Sánchez, Alejandro
  • Physical Review Letters, Vol. 122, Issue 18
  • DOI: 10.1103/PhysRevLett.122.187401

The Franck‐Condon Principle and Its Application to Crystals
journal, November 1952

  • Lax, Melvin
  • The Journal of Chemical Physics, Vol. 20, Issue 11
  • DOI: 10.1063/1.1700283

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

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
  • DOI: 10.1103/RevModPhys.73.515

Symmetry Properties of the Normal Vibrations of a Crystal
journal, January 1968

Optical absorption driven by dynamical symmetry breaking in indium oxide
journal, October 2018

Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature
journal, September 1996

  • Trueblood, K. N.; Bürgi, H. B.; Burzlaff, H.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 52, Issue 5
  • DOI: 10.1107/S0108767396005697

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

  • Ge, Yanfeng; Wan, Wenhui; Guo, Xitong
  • Optics Express, Vol. 28, Issue 1
  • DOI: 10.1364/OE.378374

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
  • DOI: 10.1063/1.4927081

Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices
journal, July 2018

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

  • Molina-Sánchez, Alejandro; Palummo, Maurizia; Marini, Andrea
  • Physical Review B, Vol. 93, Issue 15
  • DOI: 10.1103/PhysRevB.93.155435

Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN
journal, September 2016

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

Temperature effects on the electronic band structure of PbTe from first principles
journal, May 2019

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

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

  • Patrick, Christopher E.; Giustino, Feliciano
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3006

Temperature dependence of the indirect energy gap in crystalline silicon
journal, May 1996

  • Alex, V.; Finkbeiner, S.; Weber, J.
  • Journal of Applied Physics, Vol. 79, Issue 9
  • DOI: 10.1063/1.362447

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