The results are found to be sensitive to the initial choice of the spin configuration. For example, the greigite structure remains cubic when the spin configuration was initialized with all the octahedral Fe sites having the same spin. In this case, the ground state is half-metallic and is ...
As shown in Fig. 5a, the polar covalent bond- ing interactions between Ir and P are evident as the ELF maxima are strongly biased towards the P atoms. The yellow-colored electron configuration indicates a substantial accumulation of electronic charge density within the voids of crystal ...
has the lowest We find that the configuration energy (set to be the reference with the point 0, stacking geometry Fig. 4(a)). Other following than that, the the bsueclkon2dH-loTwaSeest2 structure, as shown in Fig. 4(b), is the double H layers stacked with a relative ...
In particular Al1–xTixB2 is found to be of interest for coherent isostructural decomposition with a strong driving force for phase separation, while having almost concentration independent a and c lattice parameters. The results are explained by revealing the nature of the electronic structure in ...
The electronic configuration of Pd is [Kr]4d10, and that of Se is [Ar]4s23d104p4. Due to the deformation, the densities of the d-orbital state of the Pd atom and the p-orbital state of the Se atom change. This leads to a change in the orbital space configuration and orbital hybr...
Each Sn atom by losing its two 5p electrons to the adjacent oxygen atom attained the electronic configuration Sn 5s25p0, whereas oxygen is changed to 2s22p6 configuration [33]. The values of charge (in units 'e') computed by Hirshfeld charge analysis are Sn(1) = Sn(2) = 0.35 and O...
A 3 × 3 × 2 k-point mesh of Monkhorst–Pack methods was used to integrate the Brillouin zone [24]. Ga, O, and Ca valence shell electrons configuration were [Ar] 3d104s24p1, [He] 2s22p4, and [Ar] 4s2, respectively. 3. Results and Discussion 3.1. Geometrical Structures Firstly,...
In the literature, electronic and geometric factors are discussed, which determine the strength of the hydrogen- and reactant-metal surface interactions to guide the hydrogen and reactant to each other [25]. In the process, both the reactants must form a reactive complex with different metal ...
Cont. Materials MoTe2 WS2 WSe2 ReS2 ReSe2 Configuration (Method) Back-gated Four-terminal Back-gated Ionic Liquid Top-gated Back-gated Solid Polymer Electrolyte Back-gated Back-gated Back-gated Iodine-transport Back-gated (PVD) Ionic Liquid Top-gated Ionic Liquid Top-gated Back-gated Four-...
Based on the results obtained, the prospects for the application of the proposed GLC configuration in emission electronics devices are predicted. Keywords: glass-like carbon; single-walled carbon nanotubes; SCC DFTB method; density of states; Fermi energy; quantum capacitance; work function; molecular...