Isotope effect in the thermal conductivity of germanium single crystals

Ozhogin, V. I.; Inyushkin, A. V.; Талденков, А. Н.; Tikhomirov, A. V.; Popov, G. E.; Häller, E. E.; Itoh, Kohei M.

doi:10.1134/1.567053

Cited by 70 publications

(45 citation statements)

References 7 publications

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“…In fact, to the contrary, they provide a dominant scattering channel for the heat-carrying acoustic phonons which, if removed would precipitate a dramatic increase in the thermal conductivity. 9,10 The calculated intrinsic lattice thermal conductivities for silicon and germanium between 100 and 300 K are compared with measured values 13,14 in Fig. 1.…”

Section: ͑4͒mentioning

confidence: 99%

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Intrinsic lattice thermal conductivity of semiconductors from first principles

Broido

Malorny

Birner

et al. 2007

Applied Physics Letters

842

733

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We present an ab initio theoretical approach to accurately describe phonon thermal transport in semiconductors and insulators free of adjustable parameters. This technique combines a Boltzmann formalism with density functional calculations of harmonic and anharmonic interatomic force constants. Without any fitting parameters, we obtain excellent agreement ͑Ͻ5% difference at room temperature͒ between the calculated and measured intrinsic lattice thermal conductivities of silicon and germanium. As such, this method may provide predictive theoretical guidance to experimental thermal transport studies of bulk and nanomaterials as well as facilitating the design of new materials.

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Section: ͑4͒mentioning

confidence: 99%

“…We find that our calculated ͑i͒ 's show excellent agreement with the experimentally determined ͑i͒ for isotopically enriched Si 13 and Ge. 14 We begin by considering a perfect bulk crystal free of defects or impurities and take silicon or germanium atoms to reside on a diamond lattice. The lowest order scattering processes are between three phonons.…”

mentioning

confidence: 99%

Intrinsic lattice thermal conductivity of semiconductors from first principles

Broido

Malorny

Birner

et al. 2007

Applied Physics Letters

842

733

View full text Add to dashboard Cite

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“…The calculated κ natural for a 64 atom supercell without enforcing TI is given by the green dashed curve. Ge (circles) and for naturally occurring Ge concentrations (triangles) [46]. κ L was determined with TI enforced via the 2 χ minimization procedure (red curves), the Lagrange multiplier method (black curves), and the simple ASR method (purple curves).…”

Section: Figure Captionsmentioning

confidence: 99%

Ab initiothermal transport in compound semiconductors

2013

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We use a recently developed ab initio approach to calculate the lattice thermal conductivities of compound semiconductors. An exact numerical solution of the phonon Boltzmann transport equation is implemented, which uses harmonic and anharmonic interatomic force constants determined from density functional theory as inputs. We discuss the method for calculating the anharmonic interatomic force constants in some detail, and we describe their role in providing accurate thermal conductivities in a range of systems. This first-principles approach obtains good agreement with experimental results for well-characterized systems (Si, Ge, and GaAs).We determine the intrinsic upper bound to the thermal conductivities of cubic aluminum-V, gallium-V, and indium-V compounds as limited by anharmonic phonon scattering. The effects of phonon-isotope scattering on the thermal conductivities are examined in these materials and compared to available experimental data. We also obtain the lattice thermal conductivities of other technologically important materials, AlN and SiC. For most materials, good agreement with the experimental lattice thermal conductivities for naturally occurring isotopic compositions is found. We show that the overall frequency scale of the acoustic phonons and the size of the gap between acoustic and optic phonons play important roles in determining the lattice thermal 2 conductivity of each system. The first-principles approach used here can provide quantitative predictions of thermal transport in a wide range of systems. 63.20.kg,

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“…In the framework of the harmonic approximation, a change in isotopic composition results only in changes of the vibration spectrum of the crystal lattice. As is known, the dynamical effect of isotopic disorder on the phonon scattering process manifests itself as one of the main contributions to the thermal conductivity at low temperatures [4,5]. Spacings between atoms, as in the thermal expansion, experience variations only as a consequence of the anharmonicity of vibrations.…”

Section: Introductionmentioning

confidence: 99%

Quadrupole Effects on ⁷³Ge NMR Spectra in Isotopically Controlled Ge Single Crystals

Verkhovskiǐ

Малкин

Trokiner³

et al. 2000

Zeitschrift Für Naturforschung A

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NMR spectra of 73 Ge (nuclear spin / = 9/2) in perfect single crystals of germanium with different isotopic content were measured at 80, 300, and 450 K. The observed specific line shapes gave evidence of the isotopic disorder, in particular, abnormal broadening of the spectrum was found for the magnetic field directed along the [111] axis. Local lattice deformations in the germanium crystal lattice due to "isotopic disorder" were calculated in the framework of the adiabatic bond charge model. The results were applied to study random non-cubic crystal field interactions with the nuclear quadrupole moments and corresponding effects on NMR spectra. The simulated second moment of the resonance frequency distributions caused by the magnetic dipole-dipole and electric quadrupole interactions are used to analyze the lineshapes, theoretical predictions being in a qualitative agreement with the experimental data.

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Isotope effect in the thermal conductivity of germanium single crystals

Cited by 70 publications

References 7 publications

Intrinsic lattice thermal conductivity of semiconductors from first principles

Intrinsic lattice thermal conductivity of semiconductors from first principles

Ab initiothermal transport in compound semiconductors

Quadrupole Effects on ⁷³Ge NMR Spectra in Isotopically Controlled Ge Single Crystals

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Isotope effect in the thermal conductivity of germanium single crystals

Cited by 70 publications

References 7 publications

Intrinsic lattice thermal conductivity of semiconductors from first principles

Intrinsic lattice thermal conductivity of semiconductors from first principles

Ab initiothermal transport in compound semiconductors

Quadrupole Effects on 73Ge NMR Spectra in Isotopically Controlled Ge Single Crystals

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Product

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Quadrupole Effects on ⁷³Ge NMR Spectra in Isotopically Controlled Ge Single Crystals