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Symmetry Breaking in Silicon: Bader Analysis Procedure Overview

This document outlines a systematic procedure for analyzing the effects of symmetry breaking in silicon (Si) structures using Bader analysis. The process begins by introducing a slight atomic shift in the POSCAR file of Si to break symmetry, followed by performing static calculations on the altered structure. The results are then compared with those obtained from the non-symmetry broken Si. Detailed instructions for setting up INCAR files and necessary parameters such as SIGMA, PREC, and ENCUT are provided to ensure accurate calculations.

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Symmetry Breaking in Silicon: Bader Analysis Procedure Overview

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  1. Electron poor materials research group Group meeting Dec 9, 2010 Theory- Si. Symmetry break bader analysis

  2. Procedure • Break the symmetry of Si by adding a slight atomic shift in POSCAR • Perform a static calculation on the target structure. • Calculate the bader analysis for the compound. • Compare to non-symmetry broken Si.

  3. INCAR_static System = Si SIGMA = 0.01 #RECOMMENDED MINIMUM SETUP PREC = ACCURATE #PRECISION ENCUT = 320 LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICE ISMEAR = 0 #USE GAUSSIAN SMEARING #FOR GW CALCULATIONS #LOPTICS = .TRUE. #NBANDS = 96 #FOR BADER ANALYSIS LAECHG=.TRUE. NGXF = 120 #USE 6X NGX for bader analysis NGYF = 120 NGZF = 120

  4. POSCAR - broken Basis file from gf2k2vasp 3.86702349411230 0.7071067811865470 0.7071067811865470 0.0000000000000000 0.0000000000000000 0.7071067811865470 0.7071067811865470 0.7071067811865470 0.0000000000000000 0.7071067811865470 Si 2 Direct 0.0250000000000000 0.0250000000000000 0.0250000000000000 0.2250000000000000 0.2250000000000000 0.2250000000000000 +0.025 -0.025

  5. POSCAR - broken

  6. Si:ACF.dat, Symmetry and Broken Symmetric # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 3.9681 1.1316 20.2891 2 1.3672 1.3672 1.3672 4.0319 1.1051 20.6007 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000 brokensymmetry # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.1367 0.1367 0.1367 4.4975 1.0526 22.7186 2 1.2305 1.2305 1.2305 3.5025 0.7001 18.1712 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000

  7. Si:ACF.dat, Symmetry and Not Symmetric # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 3.9681 1.1316 20.2891 2 1.3672 1.3672 1.3672 4.0319 1.1051 20.6007 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000 ISYM=0 symmetry # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 3.9468 1.1051 20.1967 2 1.3672 1.3672 1.3672 4.0532 1.1316 20.6931 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000

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