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cond-mat.mtrl-sci2026
Classification of Metal - Insulator Transitions: Relating characteristic Properties to Quantum Chemical Bonding Descriptors
Tim Bartsch, Carl-Friedrich Schön, Dasol Kim +3
Pressure induced metal insulator transitions (MIT) are classified by the evolution of characteristic optoelectronic and vibrational properties calculated with density functional th…
cond-mat.mtrl-sci2026
First-Principles Insights into Surface and Ligand Effects in Stoichiometric HgTe Quantum Dots
Raagya Arora, Patrick J. Lohr, Dibyajyoti Ghosh +2
HgTe quantum dots are promising mid-infrared nanomaterials owing to their exceptional bandgap tunability, yet their electronic structure is strongly influenced by surface coordinat…