We present the local density approximate＋Gutzwiller results for the electronic structure of Cal-xSrxVOa. The substitution of Sr2＋ by Ca2＋ reduces the bandwidth, as the V-O-V bond angle decreases from 180° for ...We present the local density approximate＋Gutzwiller results for the electronic structure of Cal-xSrxVOa. The substitution of Sr2＋ by Ca2＋ reduces the bandwidth, as the V-O-V bond angle decreases from 180° for SrVO3 to about 160° for CaVO3. However, we find that the bandwidth decrease induced by the V-O-V bond angle decrease is smaller as compared to that induced by electron correlation. In correlated electron systems, such as Cal-=Sr=VOa, the correlation effect of 3d electrons plays a leading role in determining the bandwidth. The electron correlation effect and crystal field splitting collaboratively determine whether the compounds will be in a metal state or in a Mort-insulator phase.展开更多
A method was proposed to experimentally determine the deformation induced lattice rotation by electron backscatter diffraction （EBSD） technique, based on which the activated slip systems could be predicted. The meth...A method was proposed to experimentally determine the deformation induced lattice rotation by electron backscatter diffraction （EBSD） technique, based on which the activated slip systems could be predicted. The method is to create a project file including the EBSD data of the sample before and after deformation, which allows the lattice rotation to be calculated and visualized using the commercial EBSD software. This method was applied to a polycrystalline Ni subjected to quasi-static compression. The lattice rotation of one grain was calculated and visualized and the activated slip systems were predicted. The comparison with the slip systems predicted by full-constraints （FC） Taylor model highlights the advantage of the present method.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No.10947001)
文摘We present the local density approximate＋Gutzwiller results for the electronic structure of Cal-xSrxVOa. The substitution of Sr2＋ by Ca2＋ reduces the bandwidth, as the V-O-V bond angle decreases from 180° for SrVO3 to about 160° for CaVO3. However, we find that the bandwidth decrease induced by the V-O-V bond angle decrease is smaller as compared to that induced by electron correlation. In correlated electron systems, such as Cal-=Sr=VOa, the correlation effect of 3d electrons plays a leading role in determining the bandwidth. The electron correlation effect and crystal field splitting collaboratively determine whether the compounds will be in a metal state or in a Mort-insulator phase.
基金the financial support of the Ministry of Science and Technology of China(Grant No.2012CB932201)the National Natural Science Foundation of China(Grant Nos.51231006,51171182)Danish-Chinese Center for Nanometals(Grant Nos.51261130091,DNRF86-5)
文摘A method was proposed to experimentally determine the deformation induced lattice rotation by electron backscatter diffraction （EBSD） technique, based on which the activated slip systems could be predicted. The method is to create a project file including the EBSD data of the sample before and after deformation, which allows the lattice rotation to be calculated and visualized using the commercial EBSD software. This method was applied to a polycrystalline Ni subjected to quasi-static compression. The lattice rotation of one grain was calculated and visualized and the activated slip systems were predicted. The comparison with the slip systems predicted by full-constraints （FC） Taylor model highlights the advantage of the present method.
