Thermodynamical properties of solids from microscopic theory: applications to MgF and AlO

Blanco, María del Carmen del Vando; Pendás, Ángel Martín; Francisco, E.; Recio, J. M.; Franco, R.

doi:10.1016/s0166-1280(96)04658-1

Cited by 23 publications

(25 citation statements)

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“…where E(V ) is the total energy per unit cell, PV corresponds to the constant hydrostatic pressure condition, θ D is the Debye temperature and A vib is the vibrational term, which can be written using the Debye model of the phonon DOS as [50,51] …”

Section: Appendixmentioning

confidence: 99%

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Computational study of copper–gallium disulphide‐based solar cell devices by using CdS and ZnSe buffer layers

Singh

Gautam

Sharma

et al. 2014

IET Science, Measurement & Technology

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The authors have performed ab-initio calculations for the structural, electronic, optical, elastic and thermal properties of the copper-gallium disulphide (CuGaS 2 ). The accurate full potential linearised augmented plane wave method was used to find the equilibrium structural parameters and to compute the full elastic tensors. They have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 30 eV. The thermodynamical properties such as thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter, bulk modulus and hardness were calculated employing the quasi-harmonic Debye model at different temperatures (0-1200 K) and pressures (0-8 GPa) and the results are interpreted. Further, CuGaS 2 solar cell devices have been modelled; device physics and performance parameters were analysed for CdS and ZnSe buffer layers. Simulation results for CuGaS 2 thin layer solar cell show the maximum efficiency (20.5%) with ZnSe as the buffer layer. Most of the investigated parameters are reported for the first time.

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Section: Appendixmentioning

confidence: 99%

“…where n is the number of atoms per formula unit, D (θ/T ) represents the Debye integral and for an isotropic solid, θ is expressed as [50] …”

Section: Appendixmentioning

confidence: 99%

Computational study of copper–gallium disulphide‐based solar cell devices by using CdS and ZnSe buffer layers

Singh

Gautam

Sharma

et al. 2014

IET Science, Measurement & Technology

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“…In turn, these V(T) data are obtained through minimization of the thermal nonequilibrium Gibbs function, which is calculated using the quasi-harmonic Debye approximation, and is implemented as a module in our HIVE code. [67][68][69][70] The BM is calculated by fitting E(V) data from fixed volume calculations to the third order isothermal Birch-Murnaghan equation of state. 71,72 To calculate the atomic charges of the doped systems, we used the Hirshfeld-I approach.…”

Section: Appendix a Computational Detailsmentioning

confidence: 99%

Tetravalent Doping of CeO₂: The Impact of Valence Electron Character on Group IV Dopant Influence

et al. 2013

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Fluorite CeO2 doped with group IV elements is studied within the density functional theory (DFT) and DFT + U framework. Concentration‐dependent formation energies are calculated for Ce1−xZxO2 (Z = C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with 0 ≤ x ≤ 0.25 and a roughly decreasing trend with ionic radius is observed. The influence of the valence and near valence electronic configuration is discussed, indicating the importance of filled d and f shells near the Fermi level for all properties investigated. A clearly different behavior of group IVa and IVb dopants is observed: the former are more suitable for surface modifications and the latter are more suitable for bulk modifications. For the entire set of group IV dopants, there exists an inverse relation between the change, due to doping, of the bulk modulus, and the thermal expansion coefficients. Hirshfeld‐I atomic charges show that charge‐transfer effects due to doping are limited to the nearest‐neighbor oxygen atoms.

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“…where E (V) is the total energy, PV corresponds to the constant hydrostatic pressure condition, (V) is the Debye temperature, and the vibrational Helmholtz free energy A vib can be written as [20,21] / vib…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Elastic and thermodynamic properties of TiC from first-principles calculations

Wang

Zhu

et al. 2011

Sci. China Phys. Mech. Astron.

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Using the pseudopotential plane-wave method, we investigate the elastic constants and thermodynamic properties of the rocksalt structure Titanium Carbide (TiC). The obtained lattice parameters, bulk modulus and elastic constants are in very good agreement with the available experimental data and other theoretical results. The thermodynamic properties of the cubic TiC are predicted by using the quasi-harmonic Debye model. The normalized volume V/V 0 , bulk modulus B, thermal expansion , heat capacity C V , Grüneisen parameter  and Debye temperature  dependence on the pressure and temperature are obtained successfully. At low temperature and low pressure, thermal expansion coefficient increases rapidly with temperature. At high temperature and high pressure, the increasing trend becomes tender. At low temperatures, C V is proportional to T 3 , and C V tends to the Dulong-Petit limit at higher temperatures. thermodynamic properties, elastic constants, TiC PACS: 65.40.-b, 62.20.Dc, 72.80.Ga

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Thermodynamical properties of solids from microscopic theory: applications to MgF and AlO

Cited by 23 publications

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Computational study of copper–gallium disulphide‐based solar cell devices by using CdS and ZnSe buffer layers

Computational study of copper–gallium disulphide‐based solar cell devices by using CdS and ZnSe buffer layers

Tetravalent Doping of CeO₂: The Impact of Valence Electron Character on Group IV Dopant Influence

Elastic and thermodynamic properties of TiC from first-principles calculations

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Thermodynamical properties of solids from microscopic theory: applications to MgF and AlO

Cited by 23 publications

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Computational study of copper–gallium disulphide‐based solar cell devices by using CdS and ZnSe buffer layers

Computational study of copper–gallium disulphide‐based solar cell devices by using CdS and ZnSe buffer layers

Tetravalent Doping of CeO2: The Impact of Valence Electron Character on Group IV Dopant Influence

Elastic and thermodynamic properties of TiC from first-principles calculations

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Tetravalent Doping of CeO₂: The Impact of Valence Electron Character on Group IV Dopant Influence