Spin polarization DFT : First-principles spin-polarized calculations on the reduced ...
by H Yu · 2023 · Cited by 5 — Density-functional theory (DFT) offers an alternative way to study the ... spin-polarization, such as -2 meV for J and -0.5 eV for ΔEspin, where errors .... ... spin density functional theory (DFT).
Based on the spin polarization perturbational orbital theory [D.-K. Seo, J.
Chem. Phys.
125, 154105 (2006)], explicit .... by PJD Lindan · Cited by 289 — It seems that DFT calculations on reduced TiO2 must in- clude spin polarization in order to properly describe the elec- tronic structure i.e., to give band-gap .... Induced spin polarization in graphene via interactions with halogen doped MoS2 and MoSe2 monolayers by DFT calculations ...
To request permission to reproduce .... 作者：T Gal · 2009 — Density functional theory (DFT) [1] is not only one of today's most powerful computational tools in quantum chemistry and solid-state physics, ....