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- University College CorkIE88 papers
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45 papers · 1 filter
Towards temperature-induced topological phase transition in SnTe: A first principles study
José D. Querales-Flores, Pablo Aguado-Puente, Đorđe Dangić +6
The temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe, is calculated using first principles methods. We explicitly include the eff…
Enhancement of the electronic thermoelectric properties of bulk strained silicon-germanium alloys using the scattering relaxation times from first principles
F. Murphy-Armando
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk -ty…
Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals
Daniel S. P. Tanner, Miguel A. Caro, Stefan Schulz +1
Using a valence force field model based on that introduced by Martin, we present three related methods through which we analytically determine valence force field parameters. The m…
Measurements of Nonequilibrium Interatomic Forces in Photoexcited Bismuth
Samuel W. Teitelbaum, Thomas C. Henighan, Hanzhe Liu +11
We determine experimentally the excited-state interatomic forces in photoexcited bismuth. The forces are obtained by a constrained least-squares fit of the excited-state dispersion…
Thermally induced band gap increase and high thermoelectric figure of merit of n-type PbTe
Jiang Cao, José D. Querales-Flores, Stephen Fahy +1
Unlike in many other semiconductors, the band gap of PbTe increases considerably with temperature. We compute the thermoelectric transport properties of n-type PbTe from first prin…
Ultrafast relaxation of symmetry-breaking photo-induced atomic forces
Shane M. O'Mahony, Felipe Murphy-Armando, Éamonn D. Murray +3
We present a first-principles method for the calculation of the temperature-dependent relaxation of symmetry-breaking atomic driving forces in photoexcited systems. We calculate th…