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WIEN2k+PHONOPY對Rhombohedral structure (Space group R-3c)的聲子譜計算
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??????????Nferroelectric??????V??????space group??R-3c?????????rhombohedral structure???c?????????N?O?????n???????????????E??????????????V???īI?e???к???????????e?????}????????λ?o?c????? ???E: 1. ??????structural relaxation????WIEN2K?У??O??struct file?r?????space group 167??lattice constants in Hexagonal lattice setting (a=b/=c, alpha=beta=90, gamma=120)??internal coordinates?t???Rhombohedral lattice setting. ???@?e????????}???????@??input??structure?????????????primitive cell (R lattice) ??????????????????hexagonal lattice? 2. Relaxation?????????lattice constant?D??Rhombohedral setting (a=b=c, alpha=beta=gamma/=90)??????O?????P lattice??.struct file (?@?β????space group????????xP lattice??????lattice constant??internal coordinate in rhombohedral axis ???)???@???????phonopy??JP lattice ??.struct?? 3. ?????@??.struct file???????phonopy?a???Щ2x2x2??displaced supercell????????傀 4. ?????@?傀.structS ????WIEN2K??? init_lapw -b -s symmetry -numk 200 run_lapw -p -fc 0.1 -it -noHinv 5. ???.scf files??????phonopy ?a?? FORCE SET 6. ?O??phonopy ??band.conf???dispersion relation DIM = 2 2 2 BAND =0.5 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 BAND_LABELS=(0.5,0,0) (0,0,0) (0.5,0,0) ????????k point???????band.conf set ?e???????????????r?g?????????ck point??????????????E?Л]?????e???e???????????N???????z??????  band.png |
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