An improvement of the linear triangle method for two-dimensional Brillouin zone integrations is presented. A simple correction formula for this improvement is given and applied to several systems - a three layer Fe(001) slab, a three layer slab of Si(001), and three layers of (formula presented)-to investigate its validity and efficiency. This “improved triangle method” is seen to give better convergence behavior of the total energy, atomic force, and magnetic moment with respect to the number of k-points than do the normal triangle method and the special k-point method of Monkhorst and Pack.
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Jan 1 2002|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics