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Register a new userInterpretation of the S-shaped temperature dependence of luminescent peaks from semiconductors
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The ``S-shape (decrease-increase-decrease) temperature dependence of luminescence peak shift from semiconductors is considered. A luminescence model for localized state ensemble was employed to interpret this anomalous temperature dependence of emission peak. Excellent agreement between the theoretical calculation and the experiments was achieved over the whole studied temperature region. The physical origin of the ``S-shaped shift is revealed.
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The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based Allen-Heine-Cardona theory in the adiabatic or non-adiabatic harmonic approximation. After a short description of the numerous recent progresses in this field, and a brief overview of the theory, we focus on the issue of phonon wavevector sampling convergence, until now poorly understood. Indeed, the renormalization is obtained numerically through a q-point sampling inside the BZ. For q-points close to G, we show that a divergence due to non-zero Born effective charge appears in the electron-phonon matrix elements, leading to a divergence of the integral over the BZ for band extrema. Although it should vanish for non-polar materials, unphysical residual Born effective charges are usually present in ab-initio calculations. Here, we propose a solution that improves the coupled q-point convergence dramatically. For polar materials, the problem is more severe: the divergence of the integral does not disappear in the adiabatic harmonic approximation, but only in the non-adiabatic harmonic approximation. In all cases, we study in detail the convergence behavior of the renormalization as the q-point sampling goes to infinity and the imaginary broadening parameter goes to zero. This allows extrapolation, thus enabling a systematic way to converge the renormalization for both polar and non-polar materials. Finally, the adiabatic and non-adiabatic theory, with corrections for the divergence problem, are applied to the study of five semiconductors and insulators: a-AlN, b-AlN, BN, diamond and silicon. For these five materials, we present the zero-point renormalization, temperature dependence, phonon-induced lifetime broadening and the renormalized electronic bandstructure.
We present experimental results of transverse electron-focusing measurements performed using n-type GaAs. In the presence of a small transverse magnetic field (B), electrons are focused from the injector to detector leading to focusing peaks periodic in B. We show that the odd-focusing peaks exhibit a split, where each sub-peak represents a population of a particular spin branch emanating from the injector. The temperature dependence reveals that the peak splitting is well defined at low temperature whereas it smears out at high temperature indicating the exchange-driven spin polarisation in the injector is dominant at low temperatures.
A topological phase transition from a trivial insulator to a $mathbb{Z}_2$ topological insulator requires the bulk band gap to vanish. In the case of noncentrosymmetric materials, these phases are separated by a gapless Weyl semimetal phase. However, at finite temperature, the gap is affected by atomic motion, through electron-phonon interaction, and by thermal expansion of the lattice. As a consequence, the phase space of topologically nontrivial phases is affected by temperature. In this paper, the pressure and temperature dependence of the indirect band gap of BiTeI is investigated from first principles. We evaluate the contribution from both electron-phonon interaction and thermal expansion, and show that their combined effect drives the topological phase transition towards higher pressures with increasing temperature. Notably, we find that the sensitivity of both band extrema to pressure and topology for electron-phonon interaction differs significantly according to their leading orbital character. Our results indicate that the Weyl semimetal phase width is increased by temperature, having almost doubled by 100 K when compared to the static lattice results. Our findings thus provide a guideline for experimental detection of the nontrivial phases of BiTeI and illustrate how the phase space of the Weyl semimetal phase in noncentrosymmetric materials can be significantly affected by temperature.
The finite-temperature transport properties of FeRh compounds are investigated by first-principles Density Functional Theory-based calculations. The focus is on the behavior of the longitudinal resistivity with rising temperature, which exhibits an abrupt decrease at the metamagnetic transition point, $T = T_m$ between ferro- and antiferromagnetic phases. A detailed electronic structure investigation for $T geq 0$ K explains this feature and demonstrates the important role of (i) the difference of the electronic structure at the Fermi level between the two magnetically ordered states and (ii) the different degree of thermally induced magnetic disorder in the vicinity of $T_m$, giving different contributions to the resistivity. To support these conclusions, we also describe the temperature dependence of the spin-orbit induced anomalous Hall resistivity and Gilbert damping parameter. For the various response quantities considered the impact of thermal lattice vibrations and spin fluctuations on their temperature dependence is investigated in detail. Comparison with corresponding experimental data finds in general a very good agreement.
Inelastic neutron scattering experiments have been carried out on a powder sample of Cu2PO4OH, which consists of diamond-shaped tetramer spin units with S=1/2. We have observed two nearly dispersionless magnetic excitations at E1~12 and E2~20 meV, whose energy width are broader than the instrumental resolution. The simplest square tetramer model with one dominant interaction, which predicts two sharp excitation peaks at E1 and E2(=2E1), does not explain the experimental result. We found that two diagonal intratetramer interactions compete with the main interaction and weak intertetramer interactions connect the tetramers. The main intratetramer interaction is found to split into two inequivalent ones due to a structural distortion below 160 K. Cu2PO4OH is considered to be a good material to study the S=1/2 Heisenberg tetramer system.
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