Thermally Driven Electronic Topological Transition in FeTi

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.

doi:10.1103/PhysRevLett.117.076402

Title: Thermally Driven Electronic Topological Transition in FeTi

Journal Article · Fri Nov 04 00:00:00 EDT 2016 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.117.076402· OSTI ID:1331691

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. ^[1]

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - BASIC ENERGY SCIENCES

OSTI ID:: 1331691

Journal Information:: Physical Review Letters, Vol. 117, Issue 7; ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: ENGLISH

References (64)

The theory of electronic topological transitions Blanter, Ya. M.; Kaganov, M. I.; Pantsulaya, A. V. Physics Reports, Vol. 245, Issue 4 https://doi.org/10.1016/0370-1573(94)90103-1	journal	September 1994
Fermi surfaces and electronic topological transitions in metallic solid solutions Bruno, E.; Ginatempo, B.; Guiliano, E. S. Physics Reports, Vol. 249, Issue 6 https://doi.org/10.1016/0370-1573(94)90056-6	journal	December 1994
The effect of proximity of the Fermi level to singularities in the electron state density on elastic and thermodynamic properties of metals and alloys Vaks, V. G.; Trefilov, A. V. Journal of Physics F: Metal Physics, Vol. 18, Issue 2 https://doi.org/10.1088/0305-4608/18/2/006	journal	February 1988
Anomalies of phonon spectra and anharmonic effects in metals and alloys due to proximity of the Fermi level to singular points of band structure Vaks, V. G.; Trefilov, A. V. Journal of Physics: Condensed Matter, Vol. 3, Issue 11 https://doi.org/10.1088/0953-8984/3/11/003	journal	March 1991
Pressure dependence of the Raman spectrum, lattice parameters and superconducting critical temperature of MgB2: evidence for pressure-driven phonon-assisted electronic topological transition Goncharov, A. F.; Struzhkin, V. V. Physica C: Superconductivity, Vol. 385, Issue 1-2 https://doi.org/10.1016/S0921-4534(02)02311-0	journal	March 2003
Two-dimensional pressure-induced electronic topological transition in Bi $_{2}$ Te $_{3}$ Polian, Alain; Gauthier, Michel; Souza, Sergio Michielon Physical Review B, Vol. 83, Issue 11 https://doi.org/10.1103/PhysRevB.83.113106	journal	March 2011
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
Thermodynamic analysis of the Fe–Ti–P ternary system by incorporating first-principles calculations into the CALPHAD approach Ohtani, Hiroshi; Hanaya, Naoko; Hasebe, Mitsuhiro Calphad, Vol. 30, Issue 2 https://doi.org/10.1016/j.calphad.2005.09.006	journal	June 2006
First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys Zhu, L. -F.; Friák, M.; Dick, A. Acta Materialia, Vol. 60, Issue 4 https://doi.org/10.1016/j.actamat.2011.11.046	journal	February 2012
Magnetization of the Compound TiFe Nevitt, M. V. Journal of Applied Physics, Vol. 31, Issue 1 https://doi.org/10.1063/1.1735390	journal	January 1960
Formation and properties of iron titanium hydride Reilly, J. J.; Wiswall, R. H. Inorganic Chemistry, Vol. 13, Issue 1 https://doi.org/10.1021/ic50131a042	journal	January 1974
Metal hydride materials for solid hydrogen storage: A review☆ Sakintuna, B.; Lamaridarkrim, F.; Hirscher, M. International Journal of Hydrogen Energy, Vol. 32, Issue 9 https://doi.org/10.1016/j.ijhydene.2006.11.022	journal	June 2007
Effects of relaxation on hydrogen absorption in FeTi produced by ball-milling Zaluski, L.; Zaluska, A.; Tessier, P. Journal of Alloys and Compounds, Vol. 227, Issue 1 https://doi.org/10.1016/0925-8388(95)01623-6	journal	August 1995
High-strength Ti-base ultrafine eutectic with enhanced ductility Das, J.; Kim, K. B.; Baier, F. Applied Physics Letters, Vol. 87, Issue 16 https://doi.org/10.1063/1.2105998	journal	October 2005
Bulk ultra-fine eutectic structure in Ti–Fe–base alloys Das, J.; Kim, K. B.; Baier, F. Journal of Alloys and Compounds, Vol. 434-435 https://doi.org/10.1016/j.jallcom.2006.08.163	journal	May 2007
Hydrogen vibrations in the α, β ₁ , β ₂ and γ phases of FeTiH _x Shapiro, S. M.; Reidinger, F.; Lynch, J. F. Journal of Physics F: Metal Physics, Vol. 12, Issue 9 https://doi.org/10.1088/0305-4608/12/9/009	journal	September 1982
Lattice dynamics of ${Fe}_{0.5}$ ${Ti}_{0.5}$ Buchenau, U.; Schober, H. R.; Welter, J. -M. Physical Review B, Vol. 27, Issue 2 https://doi.org/10.1103/PhysRevB.27.955	journal	January 1983
Electronic Structure of CsCl-Type Transition Metal Alloys Yamashita, Jiro; Asano, Setsuro Progress of Theoretical Physics, Vol. 48, Issue 6 https://doi.org/10.1143/PTP.48.2119	journal	December 1972
Electronic structure of TiFe Papaconstantopoulos, D. A. Physical Review B, Vol. 11, Issue 12 https://doi.org/10.1103/PhysRevB.11.4801	journal	June 1975
Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi Zhu, L. -F.; Friák, M.; Udyansky, A. Intermetallics, Vol. 45 https://doi.org/10.1016/j.intermet.2013.09.008	journal	February 2014
Electronic structure, chemical bonding and spectral properties of the intermetallic compounds FeTi, CoTi and NiTi Eibler, R.; Redinger, J.; Neckel, A. Journal of Physics F: Metal Physics, Vol. 17, Issue 7 https://doi.org/10.1088/0305-4608/17/7/011	journal	July 1987
Optical properties and electronic structures of equiatomic $X Ti (X = F e, C o, a n d N i)$ alloys Rhee, Joo Yull; Harmon, B. N.; Lynch, D. W. Physical Review B, Vol. 54, Issue 24 https://doi.org/10.1103/PhysRevB.54.17385	journal	December 1996
Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces Kellou, A.; Nabi, Z.; Tadjer, A. physica status solidi (b), Vol. 239, Issue 2 https://doi.org/10.1002/pssb.200301848	journal	October 2003
Generalized separable potentials for electronic-structure calculations Blöchl, Peter E. Physical Review B, Vol. 41, Issue 8 https://doi.org/10.1103/PhysRevB.41.5414	journal	March 1990
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
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
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
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
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
CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data Sturhahn, W. Hyperfine Interactions, Vol. 125, Issue 1/4, p. 149-172 https://doi.org/10.1023/A:1012681503686	journal	March 2000
Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source Abernathy, D. L.; Stone, M. B.; Loguillo, M. J. Review of Scientific Instruments, Vol. 83, Issue 1 https://doi.org/10.1063/1.3680104	journal	January 2012
Effects of composition, temperature, and magnetism on phonons in bcc Fe-V alloys Lucas, M. S.; Muñoz, J. A.; Delaire, O. Physical Review B, Vol. 82, Issue 14 https://doi.org/10.1103/PhysRevB.82.144306	journal	October 2010
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
Electronic structure and vibrational entropies of fcc Au-Fe alloys Muñoz, J. A.; Lucas, M. S.; Mauger, L. Physical Review B, Vol. 87, Issue 1 https://doi.org/10.1103/PhysRevB.87.014301	journal	January 2013
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
First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$ Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
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
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
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
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
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
Theory of Superconductivity Bardeen, J.; Cooper, L. N.; Schrieffer, J. R. Physical Review, Vol. 108, Issue 5 https://doi.org/10.1103/PhysRev.108.1175	journal	December 1957
Nonadiabatic contributions to the free energy from the electron-phonon interaction in Na, K, Al, and Pb Bock, N.; Coffey, D.; Wallace, Duane C. Physical Review B, Vol. 72, Issue 15 https://doi.org/10.1103/PhysRevB.72.155120	journal	October 2005
Adiabatic and nonadiabatic contributions to the free energy from the electron-phonon interaction for Na, K, Al, and Pb Bock, N.; Wallace, Duane C.; Coffey, D. Physical Review B, Vol. 73, Issue 7 https://doi.org/10.1103/PhysRevB.73.075114	journal	February 2006
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
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
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
Vibrational thermodynamics of materials Fultz, Brent Progress in Materials Science, Vol. 55, Issue 4 https://doi.org/10.1016/j.pmatsci.2009.05.002	journal	May 2010
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
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
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
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
Extracting $E$ versus $\vec{k}$ 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
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
Relations between the premartensitic instability and the martensite structure in TiNi Hehemann, R. F.; Sandrock, G. D. Scripta Metallurgica, Vol. 5, Issue 9 https://doi.org/10.1016/0036-9748(71)90167-0	journal	September 1971
Lattice instabilities of cubic NiTi from first principles Huang, Xiangyang; Bungaro, Claudia; Godlevsky, Vitaliy Physical Review B, Vol. 65, Issue 1 https://doi.org/10.1103/PhysRevB.65.014108	journal	December 2001
Bulk Ultra-Fine Eutectic Structure in Ti—Fe—Base Alloys. Das, J.; Kim, K. B.; Baier, F. ChemInform, Vol. 38, Issue 27 https://doi.org/10.1002/chin.200727006	journal	July 2007
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries Li, Ruilong; Rao, Dewei; Zhou, Jianbin Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23349-9	journal	May 2021
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Theory of Superconductivity Schrieffer, J. R.; Mansfield, John E. Physics Today, Vol. 18, Issue 5 https://doi.org/10.1063/1.3047438	journal	May 1965
Temperature dependent effective potential method for accurate free energy calculations of solids Hellman, Olle; Steneteg, Peter; Abrikosov, Igor A. arXiv https://doi.org/10.48550/arxiv.1303.1145	text	January 2013
Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven arXiv https://doi.org/10.48550/arxiv.1409.5343	text	January 2014

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