Temperature dependence of electron-phonon interactions in vanadium

Yang, F. C.; Hellman, O.; Fultz, B.

doi:10.1103/PhysRevB.101.094305

Temperature dependence of electron-phonon interactions in vanadium

Journal Article · Thu Mar 12 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.101.094305· OSTI ID:1615158

^[1]; Hellman, O. ^[2]; ^[2]

California Inst. of Technology (CalTech), Pasadena, CA (United States); California Institute of Technology
California Inst. of Technology (CalTech), Pasadena, CA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: California Inst. of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: FG02-03ER46055; AC02-05CH11231

OSTI ID:: 1615158

Alternate ID(s):: OSTI ID: 1604507

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 9 Vol. 101; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (66)

The rise of self-consistent phonon theory Klein, M. L.; Horton, G. K. Journal of Low Temperature Physics, Vol. 9, Issue 3-4 https://doi.org/10.1007/BF00654839	journal	November 1972
Specific heat and electrical resistivity of niobium measured by subsecond calorimetric technique Maglić, K. D.; Perović, N. Lj.; Vuković, G. S. International Journal of Thermophysics, Vol. 15, Issue 5 https://doi.org/10.1007/BF01447106	journal	September 1994
Resistivite d'un niobium de haute purete de 20 °k a la temperature de fusion Abraham, J. M.; Deviot, B. Journal of the Less Common Metals, Vol. 29, Issue 3 https://doi.org/10.1016/0022-5088(72)90119-1	journal	November 1972
Superconductivity in α-phase alloys of Cu, Ag and Au Hoyt, R. F.; Mota, A. C. Solid State Communications, Vol. 18, Issue 1 https://doi.org/10.1016/0038-1098(76)91419-8	journal	January 1976
Anomalous temperature behaviour of the shear elastic constant C44 in vanadium Walker, E. Solid State Communications, Vol. 28, Issue 7 https://doi.org/10.1016/0038-1098(78)90495-7	journal	November 1978
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Temperature dependence of the electronic structure of semiconductors and insulators Poncé, S.; Gillet, Y.; Laflamme Janssen, J. The Journal of Chemical Physics, Vol. 143, Issue 10 https://doi.org/10.1063/1.4927081	journal	September 2015
Electrical Resistivity of Selected Elements Desai, P. D.; Chu, T. K.; James, H. M. Journal of Physical and Chemical Reference Data, Vol. 13, Issue 4 https://doi.org/10.1063/1.555723	journal	October 1984
Electrical Resistivity of Vanadium and Zirconium Desai, P. D.; James, H. M.; Ho, C. Y. Journal of Physical and Chemical Reference Data, Vol. 13, Issue 4 https://doi.org/10.1063/1.555724	journal	October 1984
Unusual lattice dynamics of vanadium under high pressure Luo, W.; Ahuja, R.; Ding, Y. Proceedings of the National Academy of Sciences, Vol. 104, Issue 42 https://doi.org/10.1073/pnas.0707377104	journal	October 2007
Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder Delaire, O.; Marty, K.; Stone, M. B. Proceedings of the National Academy of Sciences, Vol. 108, Issue 12 https://doi.org/10.1073/pnas.1014869108	journal	March 2011
Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon Kim, D. S.; Hellman, O.; Herriman, J. Proceedings of the National Academy of Sciences, Vol. 115, Issue 9 https://doi.org/10.1073/pnas.1707745115	journal	February 2018
LI. A new treatment of anharmonicity in lattice thermodynamics: I Hooton, D. J. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 46, Issue 375 https://doi.org/10.1080/14786440408520575	journal	April 1955
Theory of the temperature dependence of electronic band structures Allen, P. B.; Heine, V. Journal of Physics C: Solid State Physics, Vol. 9, Issue 12 https://doi.org/10.1088/0022-3719/9/12/013	journal	June 1976
Anharmonic crystals Cowley, R. A. Reports on Progress in Physics, Vol. 31, Issue 1 https://doi.org/10.1088/0034-4885/31/1/303	journal	January 1968
Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures Landa, A.; Klepeis, J.; Söderlind, P. Journal of Physics: Condensed Matter, Vol. 18, Issue 22 https://doi.org/10.1088/0953-8984/18/22/008	journal	May 2006
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Lattice dynamics and self-diffusion in niobium at elevated temperatures Guthoff, F.; Hennion, B.; Herzig, C. Journal of Physics: Condensed Matter, Vol. 6, Issue 31 https://doi.org/10.1088/0953-8984/6/31/020	journal	August 1994
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Scattering of Neutrons by an Anharmonic Crystal Maradudin, A. A.; Fein, A. E. Physical Review, Vol. 128, Issue 6 https://doi.org/10.1103/PhysRev.128.2589	journal	December 1962
Transition Temperature of Strong-Coupled Superconductors McMillan, W. L. Physical Review, Vol. 167, Issue 2 https://doi.org/10.1103/PhysRev.167.331	journal	March 1968
Low-Temperature Electrical Resistivity of Pure Niobium Webb, G. W. Physical Review, Vol. 181, Issue 3 https://doi.org/10.1103/PhysRev.181.1127	journal	May 1969
X-Ray Determination of Phonon Dispersion in Vanadium Colella, R.; Batterman, B. W. Physical Review B, Vol. 1, Issue 10 https://doi.org/10.1103/PhysRevB.1.3913	journal	May 1970
Transition temperature of strong-coupled superconductors reanalyzed Allen, P. B.; Dynes, R. C. Physical Review B, Vol. 12, Issue 3 https://doi.org/10.1103/PhysRevB.12.905	journal	August 1975
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Effect of self-consistency and exchange on the electronic structure of the transition metals, V, Nb, and Ta Boyer, L. L.; Papaconstantopoulos, D. A.; Klein, B. M. Physical Review B, Vol. 15, Issue 8 https://doi.org/10.1103/PhysRevB.15.3685	journal	April 1977
Calculations of the superconducting properties of 32 metals with Z ≤ 49 Papaconstantopoulos, D. A.; Boyer, L. L.; Klein, B. M. Physical Review B, Vol. 15, Issue 9 https://doi.org/10.1103/PhysRevB.15.4221	journal	May 1977
Erratum: Theory of the temperature dependence of the direct gap of germanium Allen, P. B.; Cardona, M. Physical Review B, Vol. 24, Issue 12 https://doi.org/10.1103/PhysRevB.24.7479	journal	December 1981
Superconducting tunneling study of vanadium Zasadzinski, J.; Burnell, D. M.; Wolf, E. L. Physical Review B, Vol. 25, Issue 3 https://doi.org/10.1103/PhysRevB.25.1622	journal	February 1982
Temperature dependence of the direct gap of Si and Ge Allen, P. B.; Cardona, M. Physical Review B, Vol. 27, Issue 8 https://doi.org/10.1103/PhysRevB.27.4760	journal	April 1983
Jump in current at the gap voltage in a superconducting junction Coombes, J. M.; Carbotte, J. P. Physical Review B, Vol. 34, Issue 7 https://doi.org/10.1103/PhysRevB.34.4622	journal	October 1986
Electron-phonon interaction effects in tantalum Al-Lehaibi, Abdrabuh; Swihart, James C.; Butler, William H. Physical Review B, Vol. 36, Issue 8 https://doi.org/10.1103/PhysRevB.36.4103	journal	September 1987
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Pressure effect on superconductivity of vanadium at megabar pressures Ishizuka, M.; Iketani, M.; Endo, S. Physical Review B, Vol. 61, Issue 6 https://doi.org/10.1103/PhysRevB.61.R3823	journal	February 2000
Temperature dependence of the phonon entropy of vanadium Bogdanoff, P. D.; Fultz, B.; Robertson, J. L. Physical Review B, Vol. 65, Issue 1 https://doi.org/10.1103/PhysRevB.65.014303	journal	December 2001
Electron-phonon interactions and high-temperature thermodynamics of vanadium and its alloys Delaire, O.; Kresch, M.; Muñoz, J. A. Physical Review B, Vol. 77, Issue 21 https://doi.org/10.1103/PhysRevB.77.214112	journal	June 2008
Lattice dynamics of vanadium: Inelastic x-ray scattering measurements Bosak, Alexey; Hoesch, Moritz; Antonangeli, Daniele Physical Review B, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevB.78.020301	journal	July 2008
Global electronic structure of semiconductor alloys through direct large-scale computations for III-V alloys Ga x In 1 − x P Zhang, Yong; Wang, Lin-Wang Physical Review B, Vol. 83, Issue 16 https://doi.org/10.1103/PhysRevB.83.165208	journal	April 2011
Lattice dynamics of anharmonic solids from first principles Hellman, O.; Abrikosov, I. A.; Simak, S. I. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180301	journal	November 2011
Extracting E versus k ⃗ effective band structure from supercell calculations on alloys and impurities Popescu, Voicu; Zunger, Alex Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.085201	journal	February 2012
Temperature dependent effective potential method for accurate free energy calculations of solids Hellman, Olle; Steneteg, Peter; Abrikosov, I. A. Physical Review B, Vol. 87, Issue 10 https://doi.org/10.1103/PhysRevB.87.104111	journal	March 2013
Temperature-dependent effective third-order interatomic force constants from first principles Hellman, Olle; Abrikosov, I. A. Physical Review B, Vol. 88, Issue 14 https://doi.org/10.1103/PhysRevB.88.144301	journal	October 2013
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding Medeiros, Paulo V. C.; Stafström, Sven; Björk, Jonas Physical Review B, Vol. 89, Issue 4 https://doi.org/10.1103/PhysRevB.89.041407	journal	January 2014
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides Errea, Ion; Calandra, Matteo; Mauri, Francesco Physical Review B, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevB.89.064302	journal	February 2014
Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevB.91.041116	journal	January 2015
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure Antonius, G.; Poncé, S.; Lantagne-Hurtubise, E. Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.085137	journal	August 2015
Intrinsic localized mode and low thermal conductivity of PbSe Shulumba, Nina; Hellman, Olle; Minnich, Austin J. Physical Review B, Vol. 95, Issue 1 https://doi.org/10.1103/PhysRevB.95.014302	journal	January 2017
Temperature dependence of phonons in Pd 3 Fe through the Curie temperature Yang, F. C.; Hellman, O.; Lucas, M. S. Physical Review B, Vol. 98, Issue 2 https://doi.org/10.1103/PhysRevB.98.024301	journal	July 2018
Phonon thermodynamics and elastic behavior of GaN at high temperatures and pressures Herriman, Jane E.; Hellman, Olle; Fultz, Brent Physical Review B, Vol. 98, Issue 21 https://doi.org/10.1103/PhysRevB.98.214105	journal	December 2018
Adiabatic Electron-Phonon Interaction and High-Temperature Thermodynamics of A 15 Compounds Delaire, O.; Lucas, M. S.; Muñoz, J. A. Physical Review Letters, Vol. 101, Issue 10 https://doi.org/10.1103/PhysRevLett.101.105504	journal	September 2008
Positive Vibrational Entropy of Chemical Ordering in FeV Muñoz, J. A.; Lucas, M. S.; Delaire, O. Physical Review Letters, Vol. 107, Issue 11 https://doi.org/10.1103/PhysRevLett.107.115501	journal	September 2011
Many-Body Effects on the Zero-Point Renormalization of the Band Structure Antonius, G.; Poncé, S.; Boulanger, P. Physical Review Letters, Vol. 112, Issue 21 https://doi.org/10.1103/PhysRevLett.112.215501	journal	May 2014
Temperature-Induced Lifshitz Transition in WTe 2 Wu, Yun; Jo, Na Hyun; Ochi, Masayuki Physical Review Letters, Vol. 115, Issue 16 https://doi.org/10.1103/PhysRevLett.115.166602	journal	October 2015
Thermally Driven Electronic Topological Transition in FeTi Yang, F. C.; Muñoz, J. A.; Hellman, O. Physical Review Letters, Vol. 117, Issue 7 https://doi.org/10.1103/PhysRevLett.117.076402	journal	August 2016
Lattice Thermal Conductivity of Polyethylene Molecular Crystals from First-Principles Including Nuclear Quantum Effects Shulumba, Nina; Hellman, Olle; Minnich, Austin J. Physical Review Letters, Vol. 119, Issue 18 https://doi.org/10.1103/PhysRevLett.119.185901	journal	October 2017
Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO 3 Perovskite from First Principles Zhou, Jin-Jian; Hellman, Olle; Bernardi, Marco Physical Review Letters, Vol. 121, Issue 22 https://doi.org/10.1103/PhysRevLett.121.226603	journal	November 2018
Image of the Fermi Surface in the Vibration Spectrum of a Metal Kohn, W. Physical Review Letters, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevLett.2.393	journal	May 1959
Femtosecond room-temperature measurement of the electron-phonon coupling constant γ in metallic superconductors Brorson, S. D.; Kazeroonian, A.; Moodera, J. S. Physical Review Letters, Vol. 64, Issue 18 https://doi.org/10.1103/PhysRevLett.64.2172	journal	April 1990
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si West, D.; Estreicher, S. K. Physical Review Letters, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevLett.96.115504	journal	March 2006
Structural Phase Transition of Vanadium at 69 GPa Ding, Yang; Ahuja, Rajeev; Shu, Jinfu Physical Review Letters, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevLett.98.085502	journal	February 2007
Temperature dependence of phonons in FeGe 2 Smith, Hillary L.; Shen, Yang; Kim, Dennis S. Physical Review Materials, Vol. 2, Issue 10 https://doi.org/10.1103/PhysRevMaterials.2.103602	journal	October 2018
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Electron-phonon interactions from first principles Giustino, Feliciano Reviews of Modern Physics, Vol. 89, Issue 1 https://doi.org/10.1103/RevModPhys.89.015003	journal	February 2017

Similar Records

Charge Redistribution and Phonon Entropy of Vanadium Alloys

Journal Article · Thu Dec 14 23:00:00 EST 2006 · Physical Review Letters · OSTI ID:20861485

Pressure effect on Kohn anomaly and electronic topological transition in single-crystal tantalum

Journal Article · Fri Aug 23 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1569028

Kohn anomalies and phonon anharmonicity in iridium

Journal Article · Sun Nov 09 23:00:00 EST 2025 · Physical Review. B · OSTI ID:3001766

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Fermi surface
body-centered cubic
electron-phonon coupling
first-principles calculations
nesting
transition metals

Temperature dependence of electron-phonon interactions in vanadium

Citation Formats

References (66)

Similar Records

Related Subjects