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Positron Annihilation in Perfect and Defective TiO2 Rutile Crystal with Single Particle Wave Function: Slater Type Orbital and Modified Jastrow Functions

机译:具有单粒子波函数的完美且有缺陷的TiO2金红石晶体中的正电子An灭:Slater型轨道和修正的Jastrow函数

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Positron annihilation in TiO2 rutile crystal is studied by an assumption that a positron binds with valance electrons of a titanium dioxide to form a pseudo TiO2-positron molecule before it annihilates with these electrons. The orbital modification consisting of explicit electron-positron and electron-electron correlation in each electronic orbital is used for the electrons and positron wave functions. By these wave functions, the calculation results of the positron lifetimes in unmitigated and defective TiO2 crystals are about 170 ps, 266 ps and 243 ps, respectively. These results are in good agreement with experimental data of the positron lifetimes in vacancies of TiO2 from 180 ps to 300 ps.
机译:通过假设正电子与二氧化钛的价电子结合形成伪TiO2-正电子分子,然后再将其消灭,来研究TiO2金红石晶体中的正电子an灭。由每个电子轨道中的显式电子-正电子和电子-电子相关性组成的轨道修正用于电子和正电子波函数。通过这些波函数,未缓解和有缺陷的TiO2晶体中正电子寿命的计算结果分别约为170 ps,266 ps和243 ps。这些结果与TiO2空位从180 ps到300 ps的正电子寿命的实验数据非常吻合。

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