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Electron-correlation-induced band renormalization and Mott transition in Ca1−xSrxVO3

We present the local density approximate+Gutzwiller results for the electronic structure of Ca1−xSrxVO3. 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 Ca1−xSrxVO3, 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 Mott-insulator phase.