The method used is density functional theory (DFT) with hybrid functional B3LYP to evaluate spin-polarized natural bond orbitals (NBO). In the spin-polarized endohedral BN models BN bonding occupancies decrease
we performed calculations of electronic structure and transport based on spin-polarized density-functional theory (DFT) (see Methods). Here, we focus on two junction structures, shown in Fig.4a, which were found to be stable (see Supplementary Note7for structural analysis). Specifically, the perp...
The agreement between the spin-split band structure observed in ARPES and that obtained from density functional theory (DFT) confirms the prediction20,21 that altermagnetism can originate directly from crystal symmetries, without requiring strong electronic correlations. The crystal-symmetry basis makes ...
An important recent contribution to the spin trapping methodology is theoretical calculations using density functional theory (DFT) for clarification of the trapping mechanism, evaluation of trapping rates for various nitrone spin traps, and comparison of experimental values for the lifetimes of adducts wi...
All of the calculations were performed by means of spin-polarized density-functional theory (DFT) methods using the Vienna Ab initio Simulation Package (VASP) [41]. The exchange–correlation energy was described using the revised Perdew–Burke–Ernzerhof exchange–correlation density functional (PBE) ...
4) spin-density-functional theory 挠率-自旋-密度泛函理论 1. The torsion andspin-density-functional theory(SDFT) was given by adding torsion fields to the non-collinear magnetic system. 将挠率场应用于非共线系统得到了适用于非共线磁系统的挠率-自旋-密度泛函理论(TSDFT)。
occur at the Ni-terminated edges of NiI2islands rather than the I-terminated edges. Density functional theory (DFT) calculations show that the monolayer NiI2has broken three-fold symmetry due to the striped spin ordering giving rise to the orientation-selective spin-polarized edge states. Our ...
DFT / OEP / Relativistic KKR We review the progress in the recent development of the relativistic optimized effective potential (ROEP) method within spin-density functional theory. The ROEP-equations for spin-polarized systems are derived and their application to open-shell atoms using the exact ...
We review the progress in the recent development of the relativistic optimized effective potential (ROEP) method within spin-density functional theory. The ROEP-equations for spin-polarized systems are derived and their application to open-shell atoms using the exact exchange approximation for the exc...
(phase II), a VO-up molecule showing a flat-lying bonding and a VO-down molecule with a tilted configuration appear in an alternative manner. The spin-polarized density functional theory (DFT) calculation shows that, even though the spin remains on all molecules, there are two types among ...