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A method is proposed for constructing appropriate sets of special points in the Brillouin zone in which the extended unit cell method is used with a subsequent shift from the center of the reduced Brillouin zone. The proposed method offers several advantages over the commonly used Monkhorst-Pack method. The difference in the construction of sets of special points for the direct and reciprocal lattices is discussed for crystals belonging to a nonsymmorphic space group. The cases of a planar square lattice and an fee lattice are considered to illustrate general results.
Original language | English |
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Pages (from-to) | 1213-1224 |
Number of pages | 12 |
Journal | Physics of the Solid State |
Volume | 46 |
Issue number | 7 |
DOIs | |
State | Published - Jul 2004 |
ID: 84354365