Giant anharmonicity and nonlinear electron-phonon coupling in MgB2: A combined first-principles calculation and neutron scattering study

T. Yildirim; O. Gülseren; J. W. Lynn; C. M. Brown; T. J. Udovic; Q. Huang; N. Rogado; K. A. Regan; M. A. Hayward; J. S. Slusky; T. He; M. K. Haas; P. Khalifah; K. Inumaru; R. J. Cava

doi:10.1103/PhysRevLett.87.037001

Giant anharmonicity and nonlinear electron-phonon coupling in MgB₂: A combined first-principles calculation and neutron scattering study

T. Yildirim, O. Gülseren, J. W. Lynn, C. M. Brown, T. J. Udovic, Q. Huang, N. Rogado, K. A. Regan, M. A. Hayward, J. S. Slusky, T. He, M. K. Haas, P. Khalifah, K. Inumaru, R. J. Cava

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Abstract

First-principles calculations of the electronic band structure and lattice dynamics for the new superconductor MgB₂ are carried out and found to be in excellent agreement with our inelastic neutron scattering measurements. The numerical results reveal that the E_2g in-plane boron phonons near the zone center are very anharmonic and strongly coupled to the planar B_σ bands near the Fermi level. This giant anharmonicity and nonlinear electron-phonon coupling is key to quantitatively explaining the observed high T_c and boron isotope effect in MgB₂.

Original language	English (US)
Pages (from-to)	37001-1-37001-4
Journal	Physical review letters
Volume	87
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevLett.87.037001
State	Published - Jul 16 2001

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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Yildirim, T., Gülseren, O., Lynn, J. W., Brown, C. M., Udovic, T. J., Huang, Q., Rogado, N., Regan, K. A., Hayward, M. A., Slusky, J. S., He, T., Haas, M. K., Khalifah, P., Inumaru, K., & Cava, R. J. (2001). Giant anharmonicity and nonlinear electron-phonon coupling in MgB₂: A combined first-principles calculation and neutron scattering study. Physical review letters, 87(3), 37001-1-37001-4. https://doi.org/10.1103/PhysRevLett.87.037001

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title = "Giant anharmonicity and nonlinear electron-phonon coupling in MgB2: A combined first-principles calculation and neutron scattering study",

abstract = "First-principles calculations of the electronic band structure and lattice dynamics for the new superconductor MgB2 are carried out and found to be in excellent agreement with our inelastic neutron scattering measurements. The numerical results reveal that the E2g in-plane boron phonons near the zone center are very anharmonic and strongly coupled to the planar Bσ bands near the Fermi level. This giant anharmonicity and nonlinear electron-phonon coupling is key to quantitatively explaining the observed high Tc and boron isotope effect in MgB2.",

author = "T. Yildirim and O. G{\"u}lseren and Lynn, {J. W.} and Brown, {C. M.} and Udovic, {T. J.} and Q. Huang and N. Rogado and Regan, {K. A.} and Hayward, {M. A.} and Slusky, {J. S.} and T. He and Haas, {M. K.} and P. Khalifah and K. Inumaru and Cava, {R. J.}",

year = "2001",

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doi = "10.1103/PhysRevLett.87.037001",

language = "English (US)",

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Yildirim, T, Gülseren, O, Lynn, JW, Brown, CM, Udovic, TJ, Huang, Q, Rogado, N, Regan, KA, Hayward, MA, Slusky, JS, He, T, Haas, MK, Khalifah, P, Inumaru, K & Cava, RJ 2001, 'Giant anharmonicity and nonlinear electron-phonon coupling in MgB₂: A combined first-principles calculation and neutron scattering study', Physical review letters, vol. 87, no. 3, pp. 37001-1-37001-4. https://doi.org/10.1103/PhysRevLett.87.037001

TY - JOUR

T1 - Giant anharmonicity and nonlinear electron-phonon coupling in MgB2

T2 - A combined first-principles calculation and neutron scattering study

AU - Yildirim, T.

AU - Gülseren, O.

AU - Lynn, J. W.

AU - Brown, C. M.

AU - Udovic, T. J.

AU - Huang, Q.

AU - Rogado, N.

AU - Regan, K. A.

AU - Hayward, M. A.

AU - Slusky, J. S.

AU - He, T.

AU - Haas, M. K.

AU - Khalifah, P.

AU - Inumaru, K.

AU - Cava, R. J.

PY - 2001/7/16

Y1 - 2001/7/16

N2 - First-principles calculations of the electronic band structure and lattice dynamics for the new superconductor MgB2 are carried out and found to be in excellent agreement with our inelastic neutron scattering measurements. The numerical results reveal that the E2g in-plane boron phonons near the zone center are very anharmonic and strongly coupled to the planar Bσ bands near the Fermi level. This giant anharmonicity and nonlinear electron-phonon coupling is key to quantitatively explaining the observed high Tc and boron isotope effect in MgB2.

AB - First-principles calculations of the electronic band structure and lattice dynamics for the new superconductor MgB2 are carried out and found to be in excellent agreement with our inelastic neutron scattering measurements. The numerical results reveal that the E2g in-plane boron phonons near the zone center are very anharmonic and strongly coupled to the planar Bσ bands near the Fermi level. This giant anharmonicity and nonlinear electron-phonon coupling is key to quantitatively explaining the observed high Tc and boron isotope effect in MgB2.

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JO - Physical review letters

JF - Physical review letters

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Giant anharmonicity and nonlinear electron-phonon coupling in MgB₂: A combined first-principles calculation and neutron scattering study

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