Details of Methodology
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چکیده
The structure with Pmn21 space group suggested by Nytén et al. [24] for Li2FeSiO4 was used as the initial structure for all DFT calculations. In order to perform the Li2M0.5N0.5SiO4 assessment, one unit cell of Pmn21 structure with one atom of M and one atom of N was assumed. Fig. S1 illustrates considered Li2Mn0.5Ni0.5SiO4 structure as an example. In order to obtain total energies, magnetic state and DOS (so band-gaps), integrals were calculated over the Brillouin zone with k-points based on 4×5×5 Monkhorst–
منابع مشابه
Charge transfer versus molecular conductance: molecular orbital symmetry turns quantum interference rules upside down† †Electronic supplementary information (ESI) available: Details on the synthesis and characterization of 1, 2mm, 2mp, 2pp, and 3, details on the experimental methodology, xyz-coordinates for all structures used in the calculations, details on the presence of destructive interference in S2mm, details on the orbital symmetry considerations. See DOI: 10.1039/c5sc01104c
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