Molar heat capacity of GeTe, SnTe, and PbTe from 0.9 to 60 K

Bevolo, A. J.; Shanks, H. R.; Eckels, D.E.

doi:10.1103/physrevb.13.3523

Cited by 51 publications

(45 citation statements)

References 35 publications

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“…[39], and of 3 at. % that corresponds to a hole concentration of 1.1 × 10 21 holes/cm 3 close to that studied experimentally in Ref.…”

Section: -3mentioning

confidence: 93%

“…It turns into a p-type degenerate semiconductor because of defects in stoichiometry, in the form of Ge vacancies, which induce the formation of holes in the valence band [38]. Hole concentrations are typically higher than 10 19 holes/cm 3 in native p-type doped GeTe [39]. Higher …”

Section: A Getementioning

confidence: 99%

“…[39], but at first we did not consider the presence of the companion Ge vacancies. We relaxed the atom positions by keeping the lattice parameters fixed at the values of the ideal crystal, which leads to a very small shift of the internal coordinate x to 0.2359 (for the PBE functional, see Table I).…”

Section: Fig 2 Phonon Dispersion Relations Of Hole-dopedmentioning

confidence: 99%

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First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2
Campi
¹
,
Paulatto
²
,
Fugallo
³

et al. 2017
Phys. Rev. B
100
17
85
0
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Thermal transport is a key feature for the operation of phase change memory devices which rest on a fast and reversible transformation between the crystalline and amorphous phases of chalcogenide alloys upon Joule heating. In this paper we report on the ab initio calculations of bulk thermal conductivity of the prototypical phase change compounds Ge 2 Sb 2 Te 5 and GeTe in their crystalline form. The related Sb 2 Te 3 compound is also investigated for the sake of comparison. Thermal conductivity is obtained from the solution of the Boltzmann transport equation with phonon scattering rates computed within density functional perturbation theory. The calculations show that the large spread in the experimental data on the lattice thermal conductivity of GeTe is due to a variable content of Ge vacancies which at concentrations realized experimentally can halve the bulk thermal conductivity with respect to the ideal crystal. We show that the very low thermal conductivity of hexagonal Ge 2 Sb 2 Te 5 of about 0.45 W m −1 K −1 measured experimentally is also resulting from disorder in the form of a random distribution of Ge/Sb atoms in one sublattice.

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“…[39], and of 3 at. % that corresponds to a hole concentration of 1.1 × 10 21 holes/cm 3 close to that studied experimentally in Ref.…”

Section: -3mentioning

confidence: 93%

Section: A Getementioning

confidence: 99%

See 1 more Smart Citation

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2
Campi
¹
,
Paulatto
²
,
Fugallo
³

et al. 2017
Phys. Rev. B
100
17
85
0
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show abstract

“…15,19,29,30 The specific heat depends on the phonon densities of states, D͑͒, ͑right panels of Figs. 1-3͒.…”

Section: Specific Heatmentioning

confidence: 99%

Near Kohn anomalies in the phonon dispersion relations of lead chalcogenides

2009

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We present ab initio phonon dispersion relations for the three lead chalcogenides PbS, PbSe, and PbTe. The acoustic branches are in very good agreement with inelastic neutron-scattering data and calculations of the specific heat give good agreement with experimental data. The pronounced minimum of the transverse-optical branch at ⌫ due to the near ferroelectricity of the lead chalcogenides is qualitatively reproduced. In addition, we find a pronounced dip in the longitudinal-optical branch at ⌫. This dip was previously explained as the effect of "free carriers" ͑due to the presence of impurities͒. The calculations demonstrate that it persists also in the case of pure lead chalcogenides. We explain the dip as a "near Kohn anomaly" which is associated with the small electronic band gap at the high-symmetry point L.

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“…In this manner, various experimental [16][17][18][19][20][21] and theoretical [1,2,[22][23][24][25] techniques have been developed to estimate the specific heat capacities of IV-VI semiconductor compounds, and the different experimental techniques were also used in the low-, medium-, and high-temperature regions.…”

Section: Introductionmentioning

confidence: 99%

Estimation of the Heat Capacity of Some Semiconductor Compounds Using n-Dimensional Debye Functions

et al. 2011

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In the present study, a simple and efficient expression for the accurate and quick calculation of the specific heat capacity of semiconductor compounds is presented on the basis of n-dimensional Debye functions using binomial coefficients. As will be seen, the present formulation yields compact, closed-form expressions which enable the straightforward calculation of the heat capacity of solids for arbitrary temperature values. As an example of the application, the calculation is performed for the specific heat capacity of semiconductor compounds. The calculated results have been compared with those reported in the literature and are found to be in good agreement with those of other studies.

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Molar heat capacity of GeTe, SnTe, and PbTe from 0.9 to 60 K

Cited by 51 publications

References 35 publications

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2
Campi
¹
,
Paulatto
²
,
Fugallo
³

et al. 2017
Phys. Rev. B
100
17
85
0
View full text Add to dashboard Cite

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2
Campi
¹
,
Paulatto
²
,
Fugallo
³

et al. 2017
Phys. Rev. B
100
17
85
0
View full text Add to dashboard Cite

Near Kohn anomalies in the phonon dispersion relations of lead chalcogenides

Estimation of the Heat Capacity of Some Semiconductor Compounds Using n-Dimensional Debye Functions

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Molar heat capacity of GeTe, SnTe, and PbTe from 0.9 to 60 K

Cited by 51 publications

References 35 publications

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2Campi1, Paulatto2, Fugallo3 et al. 2017Phys. Rev. B10017850View full textAdd to dashboardCite

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2Campi1, Paulatto2, Fugallo3 et al. 2017Phys. Rev. B10017850View full textAdd to dashboardCite

Near Kohn anomalies in the phonon dispersion relations of lead chalcogenides

Estimation of the Heat Capacity of Some Semiconductor Compounds Using n-Dimensional Debye Functions

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Product

Resources

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First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2
Campi
¹
,
Paulatto
²
,
Fugallo
³

et al. 2017
Phys. Rev. B
100
17
85
0
View full text Add to dashboard Cite

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2
Campi
¹
,
Paulatto
²
,
Fugallo
³

et al. 2017
Phys. Rev. B
100
17
85
0
View full text Add to dashboard Cite