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We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…
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 =…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
We study isospin-1 P-wave $\pi\pi$ scattering in lattice QCD with two flavours of O($a$) improved Wilson fermions. For pion masses ranging from $m_\pi=265$ MeV to $m_\pi=437$ MeV, we determine the energy spectrum in the centre-of-mass frame…
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Recent experiments suggest that atomic disordering dynamics are more universal than conventional coherent processes in photoinduced phase transitions (PIPTs), yet its mechanism remains unclear. Using real-time time-dependent density…
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Point defects exist widely in engineering materials and are known to scatter vibrational modes to reduce thermal conductivity. The Klemens description of point defect scattering is the most prolific analytical model for this effect. This…
Three-dimensional (3D) radiative hydrodynamic model atmospheres of metal-poor late-type stars are characterized by cooler upper photospheric layers than their 1D counterparts. This property of 3D models can dramatically affect elemental…
Microcavity-polaritons in two-dimensional lattice geometries have been used to study a wide range of interesting physics. Meanwhile, organic materials have shown great promise on the road towards polaritonic devices, as the strong binding…
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We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…