相关论文: Anisotropic temperature-dependent lattice paramete…
Temperature dependence of vibrational modes in semiconductors depends on lattice thermal expansion and anharmonic phonon-phonon scattering. Evaluating the two contributions from experimental data is not straightforward, especially for…
We present the vibrational properties and phonon dispersion for quasi-2D hybrid organic-inorganic perovskites (BA)$_2$CsPb$_2$I$_7$, (HA)$_2$CsPb$_2$I$_7$, (BA)$_2$(MA)Pb$_2$I$_7$, and (HA)$_2$(MA)Pb$_2$I$_7$ calculated from first…
Beta eucryptite (LiAlSiO4) shows one-dimensional super-ionic conductivity as well as anisotropic thermal expansion behavior. We have performed inelastic neutron scattering measurements in beta eucryptite over 300 to 900 K and calculated the…
In the present communication we consider the one-dimensional (1D) isotopically disordered lattice with the harmonic potential. Our analytical method is adequate for any 1D lattice where potential energy can be presented as the quadratic…
Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…
The thermal properties of anisotropic crystals are of both fundamental and practical interest, but transport phenomena in anisotropic materials such as graphite remain poorly understood because solutions of the Boltzmann equation often…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
We investigate the ultrafast dynamics of the quasi-one-dimensional Kondo lattice CeCo$_2$Ga$_8$ using optical pump-probe spectroscopy. Time-resolved pump-probe reflectivity measurements reveal a strong anisotropy in the photoinduced…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
The material properties selection for designing acoustic filters with optimal performance over a range of frequencies requires considerable effort to fabricate and test laboratory samples. To simplify this procedure, one may test a single…
Contactless excitation and detection of high harmonic acoustic overtones in a thin insulator single crystal are described using radio frequency spectroscopy techniques. Single crystal [001] silicon wafer samples were investigated, one side…
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…
We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the…
The ab-initio thermodynamic properties of simple cubic polonium ({\alpha}-Po) were studied within the quasi-harmonic approximation (QHA), where both lattice vibrations (phonons) and electronic excitations contributions are included in the…
We introduce a simple yet powerful {\it analytic} method which obtains the structure of cosmic microwave background anisotropies to better than 5-10\% in temperature fluctuations on {\it all} scales. It is applicable to {\it any} model in…
We study the temperature evolution of the quasiparticle bands of the FeSe monolayer on the SrTiO$_3$ (STO) substrate from 10 to 300 K by applying the anisotropic, multiband and full-bandwidth Eliashberg theory. To achieve this, we extend…