Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

Cardona, M.; Kremer, R. K.; Lauck, R.; Siegle, G.; Múñoz, A.; Romero, Aldo H.; Schindler, A. I.

doi:10.1103/physrevb.81.075207

Cited by 43 publications

(44 citation statements)

References 83 publications

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“…www.ann-phys.org A curious feature is that our calculations suggest a non-linear behavior of the Raman and IR active modes under pressure in both spinels (see available, but recent works from Cardona et al [28,29] found a good agreement between experimental data and similar ab initio results in binary compounds.…”

Section: Resultssupporting

confidence: 76%

Lattice dynamics of ZnAl₂O₄ and ZnGa₂O₄ under high pressure

et al. 2010

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In this work we present a first-principles density functional study of the vibrational properties of ZnAl2O4 and ZnGa2O4 as function of hydrostatic pressure. Based on our previous structural characterization of these two compounds under pressure, herewith, we report the pressure dependence on both systems of the vibrational modes for the cubic spinel structure, for the CaFe2O4-type structure (Pnma) in ZnAl2O4 and for marokite (Pbcm) ZnGa2O4. Additionally we report a second order phase transition in ZnGa2O4 from the marokite towards the CaTi2O4-type structure (Cmcm), for which we also calculate the pressure dependence of the vibrational modes at the Γ point. Our calculations are complemented with Raman scattering measurements up to 12 GPa that show a good overall agreement between our calculated and measured mode frequencies.

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Section: Resultssupporting

confidence: 76%

Lattice dynamics of ZnAl₂O₄ and ZnGa₂O₄ under high pressure

et al. 2010

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“…Like in some of our previous work 51, 52 we have investigated the dependence of C p /T 3 on the isotopic masses of the two components of cinnabar and compared our experimental data with the theoretical results. Fig.…”

Section: Specific Heatmentioning

confidence: 90%

“…We had realized in past work that the calculated phonon frequencies could depend considerably on SO interaction in materials containing heavy ions (Bi, PbTe, HgTe). [50][51][52] Since mercury falls in this category, we performed a few calculations of phonon frequencies taking SO interaction and the relaxed lattice parameters (cf. Table I) into account.…”

Section: Phonon Propertiesmentioning

confidence: 99%

Electronic and phononic properties of cinnabar:Ab initiocalculations and some experimental results

et al. 2010

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We report ab initio calculations of the electronic band structure, the corresponding optical spectra, and the phonon dispersion relations of trigonal α-HgS (cinnabar). The calculated dielectric functions are compared with unpublished optical measurements by Zallen and coworkers. The phonon dispersion relations are used to calculate the temperature and isotopic mass dependence of the specific heat which has been compared with experimental data obtained on samples with the natural isotope abundances of the elements Hg and S (natural minerals and vapor phase grown samples) and on samples prepared from isotope enriched elements by vapor phase transport. Comparison of the calculated vibrational frequencies with Raman and ir data is also presented. Contrary to the case of cubic β-HgS (metacinnabar), the spin-orbit splitting of the top valence bands at the Γ-point of the Brillouin zone (∆0 ) is positive, because of a smaller admixture of 5d core electrons of Hg. Calculations of the lattice parameters, and the pressure dependence of ∆0 and the corresponding direct gap E0 ∼ 2eV are also presented. The lowest absorption edge is confirmed to be indirect.

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“…Finally we would like to mention that, in accordance with corresponding remarks made in the Appendix D, it appears adequate and necessary to envisage with respect to forthcoming analyses also applications of the representative hybrid model (displayed in Section 2) by admitting constellations with more than three Einstein oscillators. This concerns in particular forthcoming analyses of very fine and sufficiently comprehensive C p (T) data sets available for several cubic II-VI materials like those presented by Cardona et al [95] for the group of zincblende-type mercury chalcogenides (b-HgS, HgSe, and HgTe) and the novel C p (T) data published recently by Cardona et al [96] for ZnS. Detailed analyses of the respective high-accuracy C p (T) data sets [95,96] within the frame of the duly flexible hybrid model (Section 2) offers then also the perspective of more incisive comparisons of resulting parameter sets with the theoretically calculated PDOS spectra presented in these papers.…”

Section: Iii-v Materialsmentioning

confidence: 98%

Representative hybrid model used for analyses of heat capacities of group‐IV, III–V, and II–VI materials

Pässler

2010

Physica Status Solidi (b)

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Characteristic non-Debye features inherent to the dispersionrelated hybrid model, which had been devised for the sake of physically adequate representations of isobaric heat capacities of semiconductor and wide band gap materials, are demonstrated and discussed in some detail. We perform least-meansquare fittings of low-and high-temperature C p (T) data sets that are available for group-IV materials (diamond, Si, Ge, 3C-SiC), III-V materials (BN, BP, BAs, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InP, InAs, InSb), and II-VI materials (ZnO, ZnS, ZnSe, ZnTe, CdO, CdS, CdSe, CdTe). The simulations of the C p (T) data sets under study, particularly with respect to the cryogenic region, are graphically represented, and existing data deficiencies are discussed. Important by-products of the fittings are presented within the frame of Supporting Information (online at: www.pss-b.com). There are given in tabulated form the characteristic phonon energies, e P (m), for integral orders, m ¼ À2, À1, 0, 1, 2, and 4, including further dispersion-related parameters like average phonon temperatures, Q P , dispersion coefficients, D P , and high-temperature limiting values of Debye temperatures, Q Dh (1). Furthermore, basing on comprehensive calculations of the C p (T) dependences from absolute zero up to room temperature, we provide representative values of entropies, S p (T), enthalpies, H p (T) À H p (0), and Gibbs free energies, G p (T) À G p (0), for the frequently considered reference point, T r ¼ 298.15 K, the accurate knowledge of which is indispensable for possible high-temperature continuations of these standard thermodynamic functions within the frame of the commonly used thermo-chemical formalism.

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Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

Cited by 43 publications

References 83 publications

Lattice dynamics of ZnAl₂O₄ and ZnGa₂O₄ under high pressure

Lattice dynamics of ZnAl₂O₄ and ZnGa₂O₄ under high pressure

Electronic and phononic properties of cinnabar:Ab initiocalculations and some experimental results

Representative hybrid model used for analyses of heat capacities of group‐IV, III–V, and II–VI materials

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Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

Cited by 43 publications

References 83 publications

Lattice dynamics of ZnAl2O4 and ZnGa2O4 under high pressure

Lattice dynamics of ZnAl2O4 and ZnGa2O4 under high pressure

Electronic and phononic properties of cinnabar:Ab initiocalculations and some experimental results

Representative hybrid model used for analyses of heat capacities of group‐IV, III–V, and II–VI materials

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Product

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Lattice dynamics of ZnAl₂O₄ and ZnGa₂O₄ under high pressure

Lattice dynamics of ZnAl₂O₄ and ZnGa₂O₄ under high pressure