Portal de Periódicos da CAPES

Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations

2004; American Physical Society; Volume: 70; Issue: 23 Linguagem: Inglês

10.1103/physrevb.70.233101

1550-235X

R. A. Évarestov, V. P. Smirnov,

High-pressure geophysics and materials

Modified Monkhorst-Pack (MMP) special points meshes for Brillouin zone integration are proposed for cubic crystals. The MMP meshes suggested ensure the higher precision of $\mathbf{k}$-points summation and faster and regular convergence of the results of the self-consistent calculations of the electronic structure of crystals. The efficiency of MMP meshes is demonstrated by DFT-GGA (density functional theory - generalized gradient corrections) calculations of $\mathrm{SiC}$ crystal.