skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Temperature dependence of electron-phonon interactions in vanadium

Abstract

First-principles calculations were used to study the Fermi surface of body-centered cubic vanadium at elevated temperatures. Supercell calculations accounted for effects of thermal atom displacements on band energies, and band unfolding was used to project the spectral weight of the electron states into the Brillouin zone of a standard bcc unit cell. An electronic topological transition (ETT, or Lifshitz transition) occurred near the Γ point with increasing temperature, but the large thermal smearings from the atomic disorder and the Fermi-Dirac distribution reduced the effect of this ETT on the electron-phonon interactions. The phonon dispersions showed thermal stiffening of their Kohn anomalies near the Γ point and of the longitudinal N phonon mode. Finally, in general the effects of the ETT were overcome by the thermal smearing of the Fermi surface that reduces the spanning vector densities for anomalous phonon modes.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
Publication Date:
Research Org.:
California Institute of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
OSTI Identifier:
1615158
Alternate Identifier(s):
OSTI ID: 1604507
Grant/Contract Number:  
FG02-03ER46055; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 101; Journal Issue: 9; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; electron-phonon coupling; Fermi surface; first-principles calculations; nesting; body-centered cubic; transition metals

Citation Formats

Yang, F. C., Hellman, O., and Fultz, B. Temperature dependence of electron-phonon interactions in vanadium. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.101.094305.
Yang, F. C., Hellman, O., & Fultz, B. Temperature dependence of electron-phonon interactions in vanadium. United States. doi:https://doi.org/10.1103/PhysRevB.101.094305
Yang, F. C., Hellman, O., and Fultz, B. Thu . "Temperature dependence of electron-phonon interactions in vanadium". United States. doi:https://doi.org/10.1103/PhysRevB.101.094305. https://www.osti.gov/servlets/purl/1615158.
@article{osti_1615158,
title = {Temperature dependence of electron-phonon interactions in vanadium},
author = {Yang, F. C. and Hellman, O. and Fultz, B.},
abstractNote = {First-principles calculations were used to study the Fermi surface of body-centered cubic vanadium at elevated temperatures. Supercell calculations accounted for effects of thermal atom displacements on band energies, and band unfolding was used to project the spectral weight of the electron states into the Brillouin zone of a standard bcc unit cell. An electronic topological transition (ETT, or Lifshitz transition) occurred near the Γ point with increasing temperature, but the large thermal smearings from the atomic disorder and the Fermi-Dirac distribution reduced the effect of this ETT on the electron-phonon interactions. The phonon dispersions showed thermal stiffening of their Kohn anomalies near the Γ point and of the longitudinal N phonon mode. Finally, in general the effects of the ETT were overcome by the thermal smearing of the Fermi surface that reduces the spanning vector densities for anomalous phonon modes.},
doi = {10.1103/PhysRevB.101.094305},
journal = {Physical Review B},
number = 9,
volume = 101,
place = {United States},
year = {2020},
month = {3}
}

Works referenced in this record:

Structural Phase Transition of Vanadium at 69 GPa
journal, February 2007


Unusual lattice dynamics of vanadium under high pressure
journal, October 2007

  • Luo, W.; Ahuja, R.; Ding, Y.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 42
  • DOI: 10.1073/pnas.0707377104

Pressure effect on superconductivity of vanadium at megabar pressures
journal, February 2000


Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures
journal, May 2006


Anomalous temperature behaviour of the shear elastic constant C44 in vanadium
journal, November 1978


Temperature dependence of the phonon entropy of vanadium
journal, December 2001


Electron-phonon interactions and high-temperature thermodynamics of vanadium and its alloys
journal, June 2008


Electron-phonon interactions from first principles
journal, February 2017


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

Adiabatic Electron-Phonon Interaction and High-Temperature Thermodynamics of A 15 Compounds
journal, September 2008


Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder
journal, March 2011

  • Delaire, O.; Marty, K.; Stone, M. B.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 12
  • DOI: 10.1073/pnas.1014869108

Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO 3 Perovskite from First Principles
journal, November 2018


Thermally Driven Electronic Topological Transition in FeTi
journal, August 2016


Temperature-Induced Lifshitz Transition in WTe 2
journal, October 2015


Lattice dynamics of anharmonic solids from first principles
journal, November 2011


Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013


Temperature-dependent effective third-order interatomic force constants from first principles
journal, October 2013


The rise of self-consistent phonon theory
journal, November 1972

  • Klein, M. L.; Horton, G. K.
  • Journal of Low Temperature Physics, Vol. 9, Issue 3-4
  • DOI: 10.1007/BF00654839

LI. A new treatment of anharmonicity in lattice thermodynamics: I
journal, April 1955

  • Hooton, D. J.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 46, Issue 375
  • DOI: 10.1080/14786440408520575

First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si
journal, March 2006


Intrinsic localized mode and low thermal conductivity of PbSe
journal, January 2017


Temperature dependence of phonons in Pd 3 Fe through the Curie temperature
journal, July 2018


Temperature dependence of phonons in FeGe 2
journal, October 2018


Phonon thermodynamics and elastic behavior of GaN at high temperatures and pressures
journal, December 2018


Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon
journal, February 2018

  • Kim, D. S.; Hellman, O.; Herriman, J.
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 9
  • DOI: 10.1073/pnas.1707745115

Lattice Thermal Conductivity of Polyethylene Molecular Crystals from First-Principles Including Nuclear Quantum Effects
journal, October 2017


Projector augmented-wave method
journal, December 1994


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

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

Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962


Anharmonic crystals
journal, January 1968


Extracting E versus k effective band structure from supercell calculations on alloys and impurities
journal, February 2012


Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator
journal, January 2015


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

Advanced capabilities for materials modelling with Quantum ESPRESSO
journal, October 2017

  • Giannozzi, P.; Andreussi, O.; Brumme, T.
  • Journal of Physics: Condensed Matter, Vol. 29, Issue 46
  • DOI: 10.1088/1361-648X/aa8f79

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Positive Vibrational Entropy of Chemical Ordering in FeV
journal, September 2011


X-Ray Determination of Phonon Dispersion in Vanadium
journal, May 1970


Lattice dynamics of vanadium: Inelastic x-ray scattering measurements
journal, July 2008


Image of the Fermi Surface in the Vibration Spectrum of a Metal
journal, May 1959


Theory of the temperature dependence of electronic band structures
journal, June 1976


Erratum: Theory of the temperature dependence of the direct gap of germanium
journal, December 1981


Temperature dependence of the direct gap of Si and Ge
journal, April 1983


Many-Body Effects on the Zero-Point Renormalization of the Band Structure
journal, May 2014


Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
journal, August 2015


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

Transition Temperature of Strong-Coupled Superconductors
journal, March 1968


Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975


Femtosecond room-temperature measurement of the electron-phonon coupling constant γ in metallic superconductors
journal, April 1990


Calculations of the superconducting properties of 32 metals with Z 49
journal, May 1977

  • Papaconstantopoulos, D. A.; Boyer, L. L.; Klein, B. M.
  • Physical Review B, Vol. 15, Issue 9
  • DOI: 10.1103/PhysRevB.15.4221

Effect of self-consistency and exchange on the electronic structure of the transition metals, V, Nb, and Ta
journal, April 1977

  • Boyer, L. L.; Papaconstantopoulos, D. A.; Klein, B. M.
  • Physical Review B, Vol. 15, Issue 8
  • DOI: 10.1103/PhysRevB.15.3685

Jump in current at the gap voltage in a superconducting junction
journal, October 1986


Electron-phonon interaction effects in tantalum
journal, September 1987

  • Al-Lehaibi, Abdrabuh; Swihart, James C.; Butler, William H.
  • Physical Review B, Vol. 36, Issue 8
  • DOI: 10.1103/PhysRevB.36.4103

Superconducting tunneling study of vanadium
journal, February 1982


Superconductivity in α-phase alloys of Cu, Ag and Au
journal, January 1976


Electrical Resistivity of Selected Elements
journal, October 1984

  • Desai, P. D.; Chu, T. K.; James, H. M.
  • Journal of Physical and Chemical Reference Data, Vol. 13, Issue 4
  • DOI: 10.1063/1.555723

Electrical Resistivity of Vanadium and Zirconium
journal, October 1984

  • Desai, P. D.; James, H. M.; Ho, C. Y.
  • Journal of Physical and Chemical Reference Data, Vol. 13, Issue 4
  • DOI: 10.1063/1.555724

Low-Temperature Electrical Resistivity of Pure Niobium
journal, May 1969


Resistivite d'un niobium de haute purete de 20 °k a la temperature de fusion
journal, November 1972


Specific heat and electrical resistivity of niobium measured by subsecond calorimetric technique
journal, September 1994

  • Maglić, K. D.; Perović, N. Lj.; Vuković, G. S.
  • International Journal of Thermophysics, Vol. 15, Issue 5
  • DOI: 10.1007/BF01447106

Lattice dynamics and self-diffusion in niobium at elevated temperatures
journal, August 1994