CAJ | 학술논문

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。
기우DFT＋U제일성원리계산，예측료과도금속맹（ Mn）참잡립방양화고（ c-ZrO2）체계적전자화광학성질。당c-ZrO2중적Zr원자피Mn원자취대후，체계적전자태밀도도표명체계적대극감소，동시개대정적전자밀도명현증가사득개대전관약5％。재자선향상통도중，비미면부근적전자밀도원우Mn 3d전자여O 2p전자적강렬혼합，사득참잡체계구유반금속철자성능，저야가능시인기체계대극감소적원인。본연구환표명，통과Mn참잡，체계절사솔명현증가，재약위2.8 eV저능구역형성신적파도두초적광흡수봉，저일발현사Mn참잡c-ZrO2용작광흡수재료성위가능。통과Zener쌍교환궤제해석료체계적철자성능，해이론야증용우해석기타화합물；동시야탐토료체계적전자결구화광학성질지간적련계。
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.