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 ...
The inset magnetoresistance (LMR) shows the configuration of tohfeTmaAeass2u. (raem) Feinetlds.-(dbe)pMenRdeant tdMiffRereonf tTtaeAmsp2 ewriatthuvreasr,ious R(a(mrdn1ee)4dd,a3A)∆2s .u=pTσro ehVxdlxea3(2ramB/tpI)e1φ.l4aoT =(sthbuo e0lrufe.hMemTi)gh.ReheSn-aci...
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 ...
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 ...
Owing to the spin polarization, every initial configuration was optimized at possible spin multiplicities. If an imaginary vibraional mode is found, a relaxation of the structure is performed until the true local minimum is actually obtained. Results and Discussion Geometrical structures and the former...
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...
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-...
X-Ray Diffraction of Iron Containing Samples: The Importance of a Suitable Configuration. Geomicrobiol. J. 2018, 35, 511–517. [CrossRef] 59. Zhang, C.-H.; Wan, H.-J.; Yang, Y.; Xiang, H.-W.; Li, Y.-W. Study on the iron–silica interaction of a co-precipitated Fe/SiO2 ...