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cond-mat.mtrl-sci2024
Machine learning approach for vibronically renormalized electronic band structures
Niraj Aryal, Sheng Zhang, Weiguo Yin +1
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on…
cond-mat.mtrl-sci2024
On the origin of metal-insulator transitions in the parent compounds of ruthenium-pnictide superconductors
Niraj Aryal, Emil S. Bozin, Weiguo Yin
We study the interplay of the structural phase transition, flat electronic band dispersion, and metal-to-insulator transition (MIT) in the parent compounds of the Ru-pnictide super…