We propose a fully ab initio based integrated approach to determine the volume and temperature dependent free-energy surface of nonmagnetic crystalline solids up to the melting ...
A density-functional theory (DFT) based scheme to calculate effective forces for magnetic materials at finite temperatures is proposed. The approach is based on a coarse grainin...
An ab initio based framework for quantitatively assessing the phonon contribution due to magnon-phonon interactions and lattice expansion is developed. The theoretical results f...
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