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¸÷λ´óÉñ£¬Ð¡µÜ³õѧ¼ÆË㣬ÔÚÓÃcrystalË㾧Ì壬ÔÚ¼ÆËãÄÜ´ø½á¹¹ºÍ̬ÃܶÈʱ£¨BANDºÍDOSS£©£¬ÏÂÃæÊÇcrystalÍøÕ¾¸øµÄʾÀý Example: MgO BAND structure     1.The first step is to define the number and position of the system bands. There are two atoms per unit cell, a Mg and an O, described by means of a 8-61G and 8-51G basis set, respectively, for a total of 18 atomic orbitals. Consequently, the number of bands is 18. All 18 bands are written in fort.25, saved by runprop as mgo.f25     2.The second step consists in the designation of a proper path in the Brillouin zone. MgO Bravais lattice is face-centered cubic (see the sheet documentation for the Brillouin zone of a face-centered cubic lattice).     3.The third step is the selection of the bands to be plotted. The number of electrons per cell is 20 and the core electrons are 12. This means that the lower six bands, which correspond to the core atomic orbitals, are flat, low in energy and not sensitively affected by the formation of the crystalline network. To investigate the energy region involved in the bond formation we can select the band from the 7-th to the 14-th. ÆäÖйØÓÚµÚÒ»µãºÍµÚÈýµãÖÐ×ÜÄÜ´øÊýºÍ¼ÆËãÑ¡ÔñÄÜ´øÊýÊÇÔõÑùÈ·¶¨µÄÄØ£¬±ÈÈç˵MgO£¬for a total of 18 atomic orbitals. Consequently, the number of bands is 18£¬ÓÐ18¸öÔ­×Ó¹ìµÀ¾ÍÓÐ18¸öÄÜ´øô£¬ºóÃæ3µãÓÖ˵we can select the band from the 7-th to the 14-th£¬ÎªÊ²Ã´×î¶àµ½14ÄØ£¬Õâ¸öÑ¡È¡µÄÔ­ÔòÊÇʲôÄØ£¿Çó½ÌÇó½Ì

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