for “ Automated effective band structures for defective and mismatched supercells ”
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چکیده
where the transformation or supercell matrix M is nonsingular with integer components, which implies that the SC is commensurate to the pc. The determinant of M is the multiplicity N of the SC, i.e. the ratio of the respective volumes VSC/vpc. The hexagonal pc and orthorhombic SC of the two-dimensional honeycomb net is depicted in figure A.1a. In reciprocal space, there are consequently two distinct Brillouin zones (see figure A.1b): the primitive cell Brillouin zone (pbz) and the smaller supercell Brillouin zone (SBZ). Their respective basis vectors~bi (~Bi) are again connected by the supercell matrix M: ~B = M−1~b. (A.2)
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Automated effective band structures for defective and mismatched supercells.
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