Allowed wavevectors under the application of incommensurate periodic boundary conditions

Timothy B. Boykin, Department of Electrical and Computer Engineering, University of Alabama
Neerav Kharche, Birck Nanotechnology Center and Purdue University
Gerhard Klimeck, Electrical and Computer Engineering, Network for Computational Nanotechnology, Purdue University

Abstract

While the energy bands of solids are often thought of as continuous functions of the wavevector, k, they are in fact discrete functions, due to the periodic boundary conditions applied over a finite number of primitive cells. The traditional approach enforces periodicity over a volume containingNi primitive unit cells along the direction of the primitive lattice vector ai . While this method yields a simple formula for the allowed k, it can be problematic computer programs for lattices such as face-centred cubic (FCC) where the boundary faces of the primitive cell are not orthogonal. The fact that k is discrete is of critical importance for supercell calculations since they include only a finite number of unit cells, which determines the number of wavevectors, and have a given geometry, which determines their spacing. Rectangular supercells, with the faces orthogonal to the Cartesian axes, are computationally simplest but are not commensurate with the FCC unit cell, so that the traditional approach for determining the allowed k-values is no longer useful. Here, we present a simple method for finding the allowed k-values when periodic boundary conditions are applied over a rectangular supercell, answering the question in both its practical and pedagogical aspects.