Thermally Driven Electronic Topological Transition in FeTi
Abstract
In this paper, ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M5- phonon mode in B2-ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. Finally, the thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M5- phonon mode and an adiabatic electron-phonon interaction with an unusual temperature dependence.
- Authors:
-
- California Inst. of Technology (CalTech), Pasadena, CA (United States). Applied Physics and Materials Science Dept.
- California Inst. of Technology (CalTech), Pasadena, CA (United States). Applied Physics and Materials Science Dept.; The Datum Inst., Beaverton, OR (United States)
- California Inst. of Technology (CalTech), Pasadena, CA (United States). Applied Physics and Materials Science Dept.; Air Force Research Lab. (AFRL), Wright-Patterson AFB, OH (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
- Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); California Institute of Technology (CalTech), Pasadena, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1302899
- Alternate Identifier(s):
- OSTI ID: 1286302
- Grant/Contract Number:
- FG02-03ER46055; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 117; Journal Issue: 7; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE
Citation Formats
Yang, F. C., Muñoz, J. A., Hellman, O., Mauger, L., Lucas, M. S., Tracy, S. J., Stone, M. B., Abernathy, D. L., Xiao, Yuming, and Fultz, B. Thermally Driven Electronic Topological Transition in FeTi. United States: N. p., 2016.
Web. doi:10.1103/PhysRevLett.117.076402.
Yang, F. C., Muñoz, J. A., Hellman, O., Mauger, L., Lucas, M. S., Tracy, S. J., Stone, M. B., Abernathy, D. L., Xiao, Yuming, & Fultz, B. Thermally Driven Electronic Topological Transition in FeTi. United States. https://doi.org/10.1103/PhysRevLett.117.076402
Yang, F. C., Muñoz, J. A., Hellman, O., Mauger, L., Lucas, M. S., Tracy, S. J., Stone, M. B., Abernathy, D. L., Xiao, Yuming, and Fultz, B. Mon .
"Thermally Driven Electronic Topological Transition in FeTi". United States. https://doi.org/10.1103/PhysRevLett.117.076402. https://www.osti.gov/servlets/purl/1302899.
@article{osti_1302899,
title = {Thermally Driven Electronic Topological Transition in FeTi},
author = {Yang, F. C. and Muñoz, J. A. and Hellman, O. and Mauger, L. and Lucas, M. S. and Tracy, S. J. and Stone, M. B. and Abernathy, D. L. and Xiao, Yuming and Fultz, B.},
abstractNote = {In this paper, ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M5- phonon mode in B2-ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. Finally, the thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M5- phonon mode and an adiabatic electron-phonon interaction with an unusual temperature dependence.},
doi = {10.1103/PhysRevLett.117.076402},
journal = {Physical Review Letters},
number = 7,
volume = 117,
place = {United States},
year = {Mon Aug 08 00:00:00 EDT 2016},
month = {Mon Aug 08 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys
journal, February 2012
- Zhu, L. -F.; Friák, M.; Dick, A.
- Acta Materialia, Vol. 60, Issue 4
Lattice dynamics of
journal, January 1983
- Buchenau, U.; Schober, H. R.; Welter, J. -M.
- Physical Review B, Vol. 27, Issue 2
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
Formation and properties of iron titanium hydride
journal, January 1974
- Reilly, J. J.; Wiswall, R. H.
- Inorganic Chemistry, Vol. 13, Issue 1
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
Image of the Fermi Surface in the Vibration Spectrum of a Metal
journal, May 1959
- Kohn, W.
- Physical Review Letters, Vol. 2, Issue 9
Magnetization of the Compound TiFe
journal, January 1960
- Nevitt, M. V.
- Journal of Applied Physics, Vol. 31, Issue 1
Extracting versus effective band structure from supercell calculations on alloys and impurities
journal, February 2012
- Popescu, Voicu; Zunger, Alex
- Physical Review B, Vol. 85, Issue 8
Thermodynamic analysis of the Fe–Ti–P ternary system by incorporating first-principles calculations into the CALPHAD approach
journal, June 2006
- Ohtani, Hiroshi; Hanaya, Naoko; Hasebe, Mitsuhiro
- Calphad, Vol. 30, Issue 2
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
Generalized separable potentials for electronic-structure calculations
journal, March 1990
- Blöchl, Peter E.
- Physical Review B, Vol. 41, Issue 8
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Pressure dependence of the Raman spectrum, lattice parameters and superconducting critical temperature of MgB2: evidence for pressure-driven phonon-assisted electronic topological transition
journal, March 2003
- Goncharov, A. F.; Struzhkin, V. V.
- Physica C: Superconductivity, Vol. 385, Issue 1-2
The theory of electronic topological transitions
journal, September 1994
- Blanter, Ya. M.; Kaganov, M. I.; Pantsulaya, A. V.
- Physics Reports, Vol. 245, Issue 4
Relations between the premartensitic instability and the martensite structure in TiNi
journal, September 1971
- Hehemann, R. F.; Sandrock, G. D.
- Scripta Metallurgica, Vol. 5, Issue 9
Vibrational thermodynamics of materials
journal, May 2010
- Fultz, Brent
- Progress in Materials Science, Vol. 55, Issue 4
Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962
- Maradudin, A. A.; Fein, A. E.
- Physical Review, Vol. 128, Issue 6
Nonadiabatic contributions to the free energy from the electron-phonon interaction in Na, K, Al, and Pb
journal, October 2005
- Bock, N.; Coffey, D.; Wallace, Duane C.
- Physical Review B, Vol. 72, Issue 15
Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi
journal, February 2014
- Zhu, L. -F.; Friák, M.; Udyansky, A.
- Intermetallics, Vol. 45
Effects of composition, temperature, and magnetism on phonons in bcc Fe-V alloys
journal, October 2010
- Lucas, M. S.; Muñoz, J. A.; Delaire, O.
- Physical Review B, Vol. 82, Issue 14
High-strength Ti-base ultrafine eutectic with enhanced ductility
journal, October 2005
- Das, J.; Kim, K. B.; Baier, F.
- Applied Physics Letters, Vol. 87, Issue 16
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Temperature-Induced Lifshitz Transition in
journal, October 2015
- Wu, Yun; Jo, Na Hyun; Ochi, Masayuki
- Physical Review Letters, Vol. 115, Issue 16
Fermi surfaces and electronic topological transitions in metallic solid solutions
journal, December 1994
- Bruno, E.; Ginatempo, B.; Guiliano, E. S.
- Physics Reports, Vol. 249, Issue 6
Metal hydride materials for solid hydrogen storage: A review☆
journal, June 2007
- Sakintuna, B.; Lamaridarkrim, F.; Hirscher, M.
- International Journal of Hydrogen Energy, Vol. 32, Issue 9
First-Principles Determination of the Soft Mode in Cubic
journal, May 1997
- Parlinski, K.; Li, Z. Q.; Kawazoe, Y.
- Physical Review Letters, Vol. 78, Issue 21
Hydrogen vibrations in the α, β 1 , β 2 and γ phases of FeTiH x
journal, September 1982
- Shapiro, S. M.; Reidinger, F.; Lynch, J. F.
- Journal of Physics F: Metal Physics, Vol. 12, Issue 9
Electronic structure and vibrational entropies of fcc Au-Fe alloys
journal, January 2013
- Muñoz, J. A.; Lucas, M. S.; Mauger, L.
- Physical Review B, Vol. 87, Issue 1
Positive Vibrational Entropy of Chemical Ordering in FeV
journal, September 2011
- Muñoz, J. A.; Lucas, M. S.; Delaire, O.
- Physical Review Letters, Vol. 107, Issue 11
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
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
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
Electronic structure, chemical bonding and spectral properties of the intermetallic compounds FeTi, CoTi and NiTi
journal, July 1987
- Eibler, R.; Redinger, J.; Neckel, A.
- Journal of Physics F: Metal Physics, Vol. 17, Issue 7
Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces
journal, October 2003
- Kellou, A.; Nabi, Z.; Tadjer, A.
- physica status solidi (b), Vol. 239, Issue 2
The effect of proximity of the Fermi level to singularities in the electron state density on elastic and thermodynamic properties of metals and alloys
journal, February 1988
- Vaks, V. G.; Trefilov, A. V.
- Journal of Physics F: Metal Physics, Vol. 18, Issue 2
Anomalies of phonon spectra and anharmonic effects in metals and alloys due to proximity of the Fermi level to singular points of band structure
journal, March 1991
- Vaks, V. G.; Trefilov, A. V.
- Journal of Physics: Condensed Matter, Vol. 3, Issue 11
Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013
- Hellman, Olle; Steneteg, Peter; Abrikosov, I. A.
- Physical Review B, Vol. 87, Issue 10
Theory of Superconductivity
journal, December 1957
- Bardeen, J.; Cooper, L. N.; Schrieffer, J. R.
- Physical Review, Vol. 108, Issue 5
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Adiabatic and nonadiabatic contributions to the free energy from the electron-phonon interaction for Na, K, Al, and Pb
journal, February 2006
- Bock, N.; Wallace, Duane C.; Coffey, D.
- Physical Review B, Vol. 73, Issue 7
Optical properties and electronic structures of equiatomic alloys
journal, December 1996
- Rhee, Joo Yull; Harmon, B. N.; Lynch, D. W.
- Physical Review B, Vol. 54, Issue 24
CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data
journal, March 2000
- Sturhahn, W.
- Hyperfine Interactions, Vol. 125, Issue 1/4, p. 149-172
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
- Medeiros, Paulo V. C.; Stafström, Sven; Björk, Jonas
- Physical Review B, Vol. 89, Issue 4
Bulk ultra-fine eutectic structure in Ti–Fe–base alloys
journal, May 2007
- Das, J.; Kim, K. B.; Baier, F.
- Journal of Alloys and Compounds, Vol. 434-435
Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source
journal, January 2012
- Abernathy, D. L.; Stone, M. B.; Loguillo, M. J.
- Review of Scientific Instruments, Vol. 83, Issue 1
Electronic structure of TiFe
journal, June 1975
- Papaconstantopoulos, D. A.
- Physical Review B, Vol. 11, Issue 12
Lattice dynamics of anharmonic solids from first principles
journal, November 2011
- Hellman, O.; Abrikosov, I. A.; Simak, S. I.
- Physical Review B, Vol. 84, Issue 18
Electronic Structure of CsCl-Type Transition Metal Alloys
journal, December 1972
- Yamashita, Jiro; Asano, Setsuro
- Progress of Theoretical Physics, Vol. 48, Issue 6
Effects of relaxation on hydrogen absorption in FeTi produced by ball-milling
journal, August 1995
- Zaluski, L.; Zaluska, A.; Tessier, P.
- Journal of Alloys and Compounds, Vol. 227, Issue 1
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990
- Vanderbilt, David
- Physical Review B, Vol. 41, Issue 11, p. 7892-7895
Lattice instabilities of cubic NiTi from first principles
journal, December 2001
- Huang, Xiangyang; Bungaro, Claudia; Godlevsky, Vitaliy
- Physical Review B, Vol. 65, Issue 1
Electron-phonon interactions and high-temperature thermodynamics of vanadium and its alloys
journal, June 2008
- Delaire, O.; Kresch, M.; Muñoz, J. A.
- Physical Review B, Vol. 77, Issue 21
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator
journal, January 2015
- Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven
- Physical Review B, Vol. 91, Issue 4
Two-dimensional pressure-induced electronic topological transition in Bi Te
journal, March 2011
- Polian, Alain; Gauthier, Michel; Souza, Sergio Michielon
- Physical Review B, Vol. 83, Issue 11
Adiabatic Electron-Phonon Interaction and High-Temperature Thermodynamics of Compounds
journal, September 2008
- Delaire, O.; Lucas, M. S.; Muñoz, J. A.
- Physical Review Letters, Vol. 101, Issue 10
Bulk Ultra-Fine Eutectic Structure in Ti—Fe—Base Alloys.
journal, July 2007
- Das, J.; Kim, K. B.; Baier, F.
- ChemInform, Vol. 38, Issue 27
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
journal, May 2021
- Li, Ruilong; Rao, Dewei; Zhou, Jianbin
- Nature Communications, Vol. 12, Issue 1
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Theory of Superconductivity
journal, May 1965
- Schrieffer, J. R.; Mansfield, John E.
- Physics Today, Vol. 18, Issue 5
Temperature dependent effective potential method for accurate free energy calculations of solids
text, January 2013
- Hellman, Olle; Steneteg, Peter; Abrikosov, Igor A.
- arXiv
Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator
text, January 2014
- Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven
- arXiv
Works referencing / citing this record:
Lattice dynamics across the magnetic transition in
journal, March 2018
- Bessas, D.; Maschek, M.; Yibole, H.
- Physical Review B, Vol. 97, Issue 9