中文摘要：

基于DFT＋U第一性原理计算，预测了过渡金属锰（ Mn）掺杂立方氧化锆（ c-ZrO2）体系的电子和光学性质。当c-ZrO2中的Zr原子被Mn原子取代后，体系的电子态密度图表明体系的带隙减小，同时价带顶的电子密度明显增加使得价带展宽约5％。在自旋向上通道中，费米面附近的电子密度源于Mn 3d电子与O 2p电子的强烈混合，使得掺杂体系具有半金属铁磁性能，这也可能是引起体系带隙减小的原因。本研究还表明，通过Mn掺杂，体系折射率明显增加，在约为2.8 eV低能区域形成新的坡度陡峭的光吸收峰，这一发现使Mn掺杂c-ZrO2用作光吸收材料成为可能。通过Zener双交换机制解释了体系的铁磁性能，该理论也曾用于解释其他化合物；同时也探讨了体系的电子结构和光学性质之间的联系。

英文摘要：

First-principles calculations based on DFT＋U were performed on electronic and optical properties of Mn-doped cubic ZrO2 .When Zr was replaced by Mn in cubic ZrO2 , the density of states spectra showed that a band gap reduction was observed and an obvious increase at the top of valence band could make the width of valence band broader by about ~5%.In the majority spin, the states near the Fermi level were attributed to Mn 3 d states with a strong admixture of O 2p states, which resulted in a half-metallic ferromagnetism behavior of the system and may be the reason to cause the band gap reduction.By Mn doping, it found that there was an obvious increase of refractive index, and there was also a new steep absorption peak at lower energy region around 2.8 eV, which could be used for photo absorption applications.The ferromagnetism in Mn-doped system was explained by Zener′s double exchange mechanism for ferromagnetism as in other compounds, and the probable relations between electronic structure and optical properties were also found out.