论文标题
原始和掺杂的srtio $ _ {3} $薄膜的光发性研究
Photoemission study on pristine and Ni-doped SrTiO$_{3}$ thin films
论文作者
论文摘要
我们将光电发射光谱与第一原则计算相结合，以研究Srtio $ _ {3} $掺入Ni杂质的结构和电子性质。在srtio $ _ {3} $ polycrystalline薄膜中，由磁铁溅射生长，水晶的平均大小随Ni的浓度而增加。为了确定Srtio $ _ {3} $胶片的电子带结构，由Ni掺杂，高质量有序的原始原始和srtio3：Ni $ _ {X} $胶片，X = 0.06和0.12的胶片是由脉冲激光量制备的。基态的电子带结构计算以及一步模型的光发射计算，这些计算是通过Korringa-khon-rostoker绿色的函数方法获得的，预测在Srtio $ _ {3} $接近Valence band bance band bancima的Srtio $ _ {3} $ _ {3} $ _ {3} $ 3D $ IMBURTICE频段的形成。共振NI2P激发和带分散的测得的价带证实了这些发现。
We combined photoelemission spectroscopy with first-principle calculations to investigate structural and electronic properties of SrTiO$_{3}$ doped with Ni impurities. In SrTiO$_{3}$ polycrystalline thin films, grown by magnetron sputtering, the mean size of the crystallites increases with the concentration of Ni. To determine the electronic band structure of SrTiO$_{3}$ films doped with Ni, high quality ordered pristine and SrTiO3:Ni$_{x}$ films with x=0.06 and 0.12 were prepared by pulsed laser deposition. Electronic band structure calculations for the ground state, as well as one-step model photoemission calculations, which were obtained by means of the Korringa-Khon-Rostoker Greens's function method, predicted the formation of localised $3d$-impurity bands in the band gap of SrTiO$_{3}$ close to the valence band maxima. The measured valence bands at the resonance Ni2p excitation and band dispersion confirm these findings.
