Akademik Veri Yönetim Sistemi
Computational and Theoretical Chemistry, cilt.1256, 2026 (SCI-Expanded, Scopus)
We present a first-principles investigation, based on the pseudopotential plane-wave (PP-PW) method, of the CoMnTe/CdS(001) interfaces, focusing on the role of crystallographic site configurations—top (t), bridge (b), and hollow (h)—in determining their spintronic properties. These properties include structural stability, work function, half-metallicity, spin polarization, spin and charge populations, adhesion energy, and interfacial bonding. MnTe-terminated surface preserves the half-metallicity of bulk CoMnTe, while Co-terminated surface loses this feature due to created minority spin surface states (53 %) at the Fermi level (EF). Electronic and magnetic modifications are largely confined to the first two layers at the surface, where significant increase in Co and Mn magnetic moments are observed. Among twelve distinct interface configurations, only two—Co (b)/S and Mn (t)Te(h)/Cd—retain 100 % spin polarization at EF, with adhesion energies of 3.12 J/m2 and 0.51 J/m2, respectively. Hirshfeld charge and spin population analyses reveal covalent bonding between Co and S, and ionic bonding between Mn and Cd, along with a weak induced magnetic moment (−0.05 μB) on the Cd-terminated side. These findings identify promising interface configurations for spintronic device applications.