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cond-mat.mtrl-sci2025
Orbitally-Resolved Mechanical Properties of Solids from Maximally Localized Wannier Functions
Ethan T. Ritz, Guru Khalsa, Hsin-Yu Ko +3
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized…
cond-mat.mtrl-sci2017★ 2 cited
Coherent Atomically-Thin Superlattices with Engineered Strain
Saien Xie, Lijie Tu, Yimo Han +7
Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically-thin superlattices, in which different transition metal dichalcogenide monolayers--…