Related papers: Data-Driven Exploration and Insights into Temperat…
The Raman active G mode in graphene exhibits strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate…
We calculate the lattice dielectric function of strongly anharmonic rutile $\mathrm{TiO}_2$ from ab initio anharmonic lattice dynamics methods. Since an accurate calculation of the $\Gamma$ point phonons is essential for determining optical…
The analysis of phonon anomalies provides valuable information about the cooperative dynamics of lattice, spin and charge degrees of freedom. Significant is the anomalous temperature dependence of the external modes observed in…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
Current phonon transport theory based on ground-state calculations has been successful in predicting thermal conductivity at room and medium temperatures but may misrepresent behavior at high temperatures. In this work, we predict the…
Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
As the length-scales of materials decrease, heterogeneities associated with interfaces approach the importance of the surrounding materials. Emergent electronic and magnetic interface properties in superlattices have been studied…
Two-dimensional group-10 noble transition metal dichalcogenides have garnered growing attention due to their rich physical properties and promising applications across nanoelectronics, optoelectronics, and spintronics. Among them, PtX2 (X =…
The intermolecular lattice vibrations in small-molecule organic semiconductors have a strong impact on their functional properties. Existing models treat the lattice vibrations within the harmonic approximation. In this work, we use…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first…
Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($\kappa_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal…
We examine anharmonic contributions to the optical phonon modes in bulk $T_d$-MoTe$_2$ through temperature-dependent Raman spectroscopy. At temperatures ranging from 100 K to 200 K, we find that all modes redshift linearly with temperature…
Effects of strong phonon anharmonicity of a type-I clathrate Ba$_{\rm 8}$Ga$_{\rm 16}$Sn$_{\rm 30}$ induced by quadruple-well potential of guest atoms were investigated. Phonon transport including coherent interbranch component was analyzed…
While there are several methods, e.g., anharmonic lattice dynamics and normal mode decomposition, to compute the modal lattice vibrational information in perfect crystals, the modal information of vibrations, e.g., vibrational relaxation…
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…