Thermally Driven Electronic Topological Transition in FeTi

F. C. Yang; J. A. Muñoz; O. Hellman; L. Mauger; M. S. Lucas; S. J. Tracy; M. B. Stone; D. L. Abernathy; Yuming Xiao; B. Fultz

doi:10.1103/PhysRevLett.117.076402

Thermally Driven Electronic Topological Transition in FeTi

F. C. Yang, J. A. Muñoz, O. Hellman, L. Mauger, M. S. Lucas, S. J. Tracy, M. B. Stone, D. L. Abernathy, Yuming Xiao, B. Fultz

Direct Geometry

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

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. 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.

Original language	English
Article number	076402
Journal	Physical Review Letters
Volume	117
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevLett.117.076402
State	Published - Aug 8 2016

Funding

This work was supported by the Department of Energy through the Basic Energy Sciences Grant No. DE-FG02-03ER46055. The portions of this work conducted at Oak Ridge National Laboratory were supported by the Scientific User Facilities Division and by the Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, DOE. Portions of this work were performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT is supported by CIW, CDAC, UNLV, and LLNL through funding from DOE-NNSA, DOE-BES, and NSF. APS is supported by DOE-BES, under Contract No. DE-AC02-06CH11357. This work benefited from danse software developed under NSF Grant No. DMR-0520547. Supercomputer resources were provided by the Swedish National Infrastructure for Computing (SNIC).

Funders	Funder number
CDAC
CIW
DOE-BES
DOE-NNSA
National Science Foundation	DE-AC02-06CH11357, DMR-0520547
U.S. Department of Energy
Basic Energy Sciences	DE-FG02-03ER46055
Argonne National Laboratory
Lawrence Livermore National Laboratory
University of Nevada, Las Vegas
Division of Materials Sciences and Engineering

Access to Document

10.1103/PhysRevLett.117.076402

Cite this

@article{9ce25aa7963741eb9ca58bc5129f2a2e,

title = "Thermally Driven Electronic Topological Transition in FeTi",

abstract = "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. 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.",

author = "Yang, {F. C.} and Mu{\~n}oz, {J. A.} and O. Hellman and L. Mauger and Lucas, {M. S.} and Tracy, {S. J.} and Stone, {M. B.} and Abernathy, {D. L.} and Yuming Xiao and B. Fultz",

note = "Publisher Copyright: {\textcopyright} 2016 American Physical Society.",

year = "2016",

month = aug,

day = "8",

doi = "10.1103/PhysRevLett.117.076402",

language = "English",

volume = "117",

journal = "Physical Review Letters",

issn = "0031-9007",

publisher = "American Physical Society",

number = "7",

}

TY - JOUR

T1 - Thermally Driven Electronic Topological Transition in FeTi

AU - Yang, F. C.

AU - Muñoz, J. A.

AU - Hellman, O.

AU - Mauger, L.

AU - Lucas, M. S.

AU - Tracy, S. J.

AU - Stone, M. B.

AU - Abernathy, D. L.

AU - Xiao, Yuming

AU - Fultz, B.

PY - 2016/8/8

Y1 - 2016/8/8

N2 - 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. 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.

AB - 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. 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.

UR - http://www.scopus.com/inward/record.url?scp=84982085392&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.117.076402

DO - 10.1103/PhysRevLett.117.076402

M3 - Article

AN - SCOPUS:84982085392

SN - 0031-9007

VL - 117

JO - Physical Review Letters

JF - Physical Review Letters

IS - 7

M1 - 076402

ER -

Thermally Driven Electronic Topological Transition in FeTi

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this