Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics

被引：73

作者：

Li, C. W. ^{[1
]}

Ma, J. ^{[2
]}

Cao, H. B. ^{[2
]}

May, A. F. ^{[1
]}

Abernathy, D. L. ^{[2
]}

Ehlers, G. ^{[2
]}

Hoffmann, C. ^{[3
]}

Wang, X. ^{[3
]}

Hong, T. ^{[2
]}

Huq, A. ^{[3
]}

Gourdon, O. ^{[4
]}

Delaire, O. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

[2] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA

[3] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA

[4] Los Alamos Natl Lab, Lujan Ctr, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 21期

关键词：

IV-VI COMPOUNDS; PERFORMANCE BULK THERMOELECTRICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CARRIER-CONCENTRATION; THERMAL-CONDUCTIVITY; LEAD CHALCOGENIDES; CRYSTAL-STRUCTURE; LATTICE-DYNAMICS; PHASE-TRANSITION;

D O I：

10.1103/PhysRevB.90.214303

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structure and lattice dynamics of rock-salt thermoelectric materials SnTe and PbTe are investigated with single-crystal and powder neutron diffraction, inelastic neutron scattering (INS), and first-principles simulations. Our first-principles calculations of the radial distribution function in both SnTe and PbTe show a clear asymmetry in the first nearest-neighbor (1NN) peak, which increases with temperature, in agreement with recent experimental reports. We show that this peak asymmetry for the 1NN Sn-Te or Pb-Te bond results from large-amplitude anharmonic vibrations (phonons). No atomic off centering is found in our simulations. In addition, the atomic mean-square displacements derived from our diffraction data reveal stiffer bonding at the anion site, in good agreement with the partial phonon densities of states from INS and first-principles calculations. These results provide clear evidence for large-amplitude anharmonic phonons associated with the resonant bonding leading to the ferroelectric instability.

引用

页数：10

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