Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
Doping MoS2 with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS2 has been previously mainly studied in the monolayer or few-layer form but can also be relev
Shokri, Asiyeh; Melikhov, Yevgen; Syryanyy, Yevgen; Demchenko, Iraida.N., 2024, "Hybrid Density Functional Theory study on the formation energies of donor and acceptor N impurities in β-Ga2O3", https:
We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the k-projection method, which projects the wavef
