Technically, when dealing with a perfect crystal, methods （PBC） in conjunction with plane-wave basis sets are widely in k-（reciprocal） space that impose periodic boundary conditions used. Chemists, however, tend t...Technically, when dealing with a perfect crystal, methods （PBC） in conjunction with plane-wave basis sets are widely in k-（reciprocal） space that impose periodic boundary conditions used. Chemists, however, tend to think of a solid as a giant mole- cule, which offers a molecular way to describe a solid by using a finite cluster model （FCM）. However, FCM may fail to sim- ulate a perfect crystal due to its inevitable boundary effects. We propose an RRS-PBC method that extracts the k-space infor- mation of a perfect crystalline solid out of a reduced real space （RRS） of an FCM. We show that the inevitable boundary effects in an FCM are eliminated naturally to achieve converged high-quality band structures.展开更多
基金sponsored by the National Natural Science Foundation of China(21133004,91027044)the National Basic Research Program of China(2013CB834606,2011CB808505)the Swedish Research Council,and the Swedish National Infrastructure for Computing
文摘Technically, when dealing with a perfect crystal, methods （PBC） in conjunction with plane-wave basis sets are widely in k-（reciprocal） space that impose periodic boundary conditions used. Chemists, however, tend to think of a solid as a giant mole- cule, which offers a molecular way to describe a solid by using a finite cluster model （FCM）. However, FCM may fail to sim- ulate a perfect crystal due to its inevitable boundary effects. We propose an RRS-PBC method that extracts the k-space infor- mation of a perfect crystalline solid out of a reduced real space （RRS） of an FCM. We show that the inevitable boundary effects in an FCM are eliminated naturally to achieve converged high-quality band structures.
