Nuclear quantum effects minimally modify the electronic DOS in H3S but substantially alter phonon modes via S-H bond stiffening, indicating that deuteration reduces Tc mainly through phonons rather than electronics.
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A numerical framework using self-consistent phonon renormalization extended to third- and fourth-order force constants is applied to phonon dispersion, linewidths, and temperature-dependent lattice thermal conductivity in NaCl, AgI, cBN, and 3C-SiC.
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Proton Quantum Effects in H$_3$S Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method
Nuclear quantum effects minimally modify the electronic DOS in H3S but substantially alter phonon modes via S-H bond stiffening, indicating that deuteration reduces Tc mainly through phonons rather than electronics.
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Ab initio Investigation of Thermal Transport in Insulators: Unveiling the Roles of Phonon Renormalization and Higher-Order Anharmonicity
A numerical framework using self-consistent phonon renormalization extended to third- and fourth-order force constants is applied to phonon dispersion, linewidths, and temperature-dependent lattice thermal conductivity in NaCl, AgI, cBN, and 3C-SiC.