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Title: Thermally Driven Electronic Topological Transition in FeTi

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:
 [1] ;  [2] ;  [1] ;  [1] ;  [3] ;  [1] ;  [4] ;  [4] ;  [5] ;  [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States). Applied Physics and Materials Science Dept.
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States). Applied Physics and Materials Science Dept.; The Datum Inst., Beaverton, OR (United States)
  3. 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)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
  5. Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT)
Publication Date:
OSTI Identifier:
1302899
Grant/Contract Number:
FG02-03ER46055; AC02-06CH11357
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)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE