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Full-Text Articles in Physics
Defect Structure Of Sb2−Xmnxte3 Single Crystals., Jaromír Horák, Petr LošŤÁK, Čestmír Drašar, Jeffrey Dyck, Zengzua Zhou, Cterid Uher
Defect Structure Of Sb2−Xmnxte3 Single Crystals., Jaromír Horák, Petr LošŤÁK, Čestmír Drašar, Jeffrey Dyck, Zengzua Zhou, Cterid Uher
Jeffrey Dyck
Incorporation of the transition metal elements in the tetradymite structure of Sb2Te3 has a strong influence on electronic properties. Recent studies have indicated that Mn substitutes on the Sb sublattice increases the carrier concentration of holes. However, the doping efficiency of Mn appears rather low in comparison to what it should be based on the measurements of magnetization, structural analysis, and transport properties. In this paper we address this issue by making detailed studies of the Hall effect and electrical resistivity and we explain the results with the aid of a model that takes into account interactions of the Mn …
Genetic Programming For Multitimescale Modeling, Kumara Sastry, Duane D. Johnson, David E. Goldberg, Pascal Bellon
Genetic Programming For Multitimescale Modeling, Kumara Sastry, Duane D. Johnson, David E. Goldberg, Pascal Bellon
Duane D. Johnson
A bottleneck for multitimescale thermally activated dynamics is the computation of the potential energy surface. We explore the use of genetic programming (GP) to symbolically regress a mapping of the saddle-point barriers from only a few calculated points via molecular dynamics, thereby avoiding explicit calculation of all barriers. The GP-regressed barrier function enables use of kinetic Monte Carlo to simulate real-time kinetics (seconds to hours) based upon realistic atomic interactions. To illustrate the concept, we apply a GP regression to vacancy-assisted migration on a surface of a concentrated binary alloy (from both quantum and empirical potentials) and predict the diffusion …
Transport Coefficients Of Titanium-Doped Sb2te3 Single Crystals., Č. Drašar, M. Steinhart, P. Lošťák, H.-K. Shin, Jeffrey Dyck, C. Uher
Transport Coefficients Of Titanium-Doped Sb2te3 Single Crystals., Č. Drašar, M. Steinhart, P. Lošťák, H.-K. Shin, Jeffrey Dyck, C. Uher
Jeffrey Dyck
Titanium-doped single crystals (cTi=0–2×1020atomscm−3) were prepared from the elements Sb, Ti, and Te of 5N purity by a modified Bridgman method. The obtained crystals were characterized by measurements of the temperature dependence of the electrical resistivity, Hall coefficient, Seebeck coefficient and thermal conductivity in the temperature range of 3–300K. It was observed that with an increasing Ti content in the samples the electrical resistivity, the Hall coefficient and the Seebeck coefficient increase. This means that the incorporation of Ti atoms into the Sb2Te3 crystal structure results in a decrease in the concentration of holes in the doped crystals. For the …
Thermodynamics, Structure, And Dynamics Of Water Confined Between Hydrophobic Plates, Francis Starr, P. Kumar, S. Buldyrev, N. Giovambattista, H. Stanley
Thermodynamics, Structure, And Dynamics Of Water Confined Between Hydrophobic Plates, Francis Starr, P. Kumar, S. Buldyrev, N. Giovambattista, H. Stanley
Francis Starr
No abstract provided.
Clusters Of Mobile Molecules In Supercooled Water, Nicolas Giovambattista, Sergey Buldyrev, H. Stanley, Francis Starr
Clusters Of Mobile Molecules In Supercooled Water, Nicolas Giovambattista, Sergey Buldyrev, H. Stanley, Francis Starr
Francis Starr
No abstract provided.
Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde
Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde
Robert Hinde
We use the sum-over-states formalism to compute the imaginary-frequency dipole polarizabilities for H2, as a function of the H–H bond length, at the full configuration interaction level of theory using atom-centered d-aug-cc-pVQZ basis sets. From these polarizabilities, we obtain isotropic and anisotropic C6 dispersion coefficients for a pair of H2 molecules as functions of the two molecules’ bond lengths.
Spatially Heterogeneous Dynamics And The Adam-Gibbs Relation In The Dzugutov Liquid, Yeshitela Gebremichael, M Vogel, M Bergroth, Francis W. Starr, Sharon C. Glotzer
Spatially Heterogeneous Dynamics And The Adam-Gibbs Relation In The Dzugutov Liquid, Yeshitela Gebremichael, M Vogel, M Bergroth, Francis W. Starr, Sharon C. Glotzer
Francis Starr
No abstract provided.