Lattice properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>Pb</mml:mtext><mml:mi>X</mml:mi></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mtext>S</mml:mtext><mml:mo>,</mml:mo><mml:mspace width="0.2em" /><mml:mtext>Se</mml:mtext><mml:mo>,</mml:mo><mml:mspace width="0.2em" /><mml:mtext>Te</mml:mtext></mml:mrow><mml:m

Romero, Aldo H.; Cardona, M.; Kremer, R. K.; Lauck, R.; Siegle, G.; Serrano, Joaquim Rigola; Gonze, Xavier

doi:10.1103/physrevb.78.224302

Cited by 61 publications

(48 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The investigation of third-and higher-order elastic constants therefore deserves more thorough treatment. For the phonons of lead chalcogenides, a parameterization within the shell-model [25,26] or recent ab initio calculations [27][28][29] yields a reasonable agreement with experimental phonon dispersions. Results depend on the parameters for the interaction potentials because the vibrational contribution to the elastic constant contains a sum over all phonons.…”

Section: Resultsmentioning

confidence: 86%

Temperature Dependent Anharmonic Properties of Lead Chalcogenides

Raju

2010

Acta Phys. Pol. A

View full text Add to dashboard Cite

Calculations were made to investigate the anharmonic properties of lead chalcogenides PbS, PbSe and PbTe at elevated temperatures by means of primary physical parameters viz. nearest-neighbour distance and hardness parameter using long-and short-range potentials. Higher-order elastic constants are computed up to their melting temperature for these crystals. The first order pressure derivatives of second-and third-order elastic constants, the second-order pressure derivatives of second-order elastic constants and partial contractions are also evaluated at different temperatures. As the experimental elastic constants are not available at high temperatures, hence our results were only compared with the available values obtained at room temperature. The nature of the elastic behaviour in these compounds was analyzed.

show abstract

Section: Resultsmentioning

confidence: 86%

Temperature Dependent Anharmonic Properties of Lead Chalcogenides

Raju

2010

Acta Phys. Pol. A

View full text Add to dashboard Cite

show abstract

“…Density functional theory (DFT) calculations have been applied to phase stability problems in metallic alloys, [23][24][25][26][27][28][29][30][31][32][33] semiconductor alloys, [34][35][36][37][38][39][40][41] and oxide systems [42][43][44][45][46][47] with great success. Lead chalcogenide compounds and alloys have also been studied extensively with DFT, focusing mostly on either the electronic structure [48][49][50][51][52][53][54][55][56][57][58][59][60][61][62] or lattice dynamics 41,[63][64][65][66][67][68][69] of these materials. In addition, several studies have looked at the phase stability of these systems, calculating ...…”

Section: Fig 1 (Color Online) Schematic Phase Diagram Of a Pseudo-bmentioning

confidence: 99%

Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys

Doak

Wolverton

2012

Phys. Rev. B

View full text Add to dashboard Cite

Nanostructures formed by phase separation improve the thermoelectric figure of merit in lead chalcogenide semiconductor alloys, with coherent nanostructures giving larger improvements than incoherent nanostructures. However, large coherency strains in these alloys drastically alter the thermodynamics of phase stability. Incoherent phase stability can be easily inferred from an equilibrium phase diagram, but coherent phase stability is more difficult to assess experimentally. Therefore, we use density functional theory calculations to investigate the coherent and incoherent phase stability of the IV-VI rocksalt semiconductor alloy systems Pb(S,Te), Pb(Te,Se), Pb(Se,S), (Pb,Sn)Te, (Sn,Ge)Te, and (Ge,Pb)Te. Here we use the term coherent to indicate that there is a common and unbroken lattice between the phases under consideration, and we use the term incoherent to indicate that the lattices of coexisting phases are unconstrained and allowed to take on equilibrium volumes. We find that the thermodynamic ground state of all of the IV-VI pseudo-binary systems studied is incoherent phase separation. We also find that the coherency strain energy, previously neglected in studies of these IV-VI alloys, is lowest along 111 (in contrast to most fcc metals), and is a large fraction of the thermodynamic driving force for incoherent phase separation in all systems. The driving force for coherent phase separation is significantly reduced, and we find that coherent nanostructures can only form at low temperatures where kinetics may prohibit their precipitation. Furthermore, by calculating the energies of ordered structures for these systems we find that the coherent phase stability of most IV-VI systems favors ordering over spinodal decomposition. Our results suggest that experimental reports of spinodal decomposition in the IV-VI rocksalt alloys should be re-examined. PACS number(s): 64.75. Nx, 82.60.Nh, 84.60.Rb, 64.70.kg 2

show abstract

“…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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Lattice properties ofPbX(X=S,Se,Te

Cited by 61 publications

References 38 publications

Temperature Dependent Anharmonic Properties of Lead Chalcogenides

Temperature Dependent Anharmonic Properties of Lead Chalcogenides

Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys

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

Contact Info

Product

Resources

About