The electronic structure of Mn²⁺ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F⁺ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn²⁺ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn²⁺ dopant in YAlO3 affects the electronic structure of a host material inducing three defect energy levels in the band gap.

中文翻译：

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Mn2 +掺杂的YAlO3晶体电子结构的从头算

利用密度泛函理论中的混合交换相关泛函HSE，计算了正交各向异性块体YAlO3晶体中取代主体Y原子的Mn ²⁺离子的电子结构。超级电池方法已用于在Pbnm YAlO3晶体中模拟点缺陷，Mn掺杂并补偿了F ⁺中心（带有一个被俘获电子的氧空位），以使晶胞中性。具有160个原子的2×2×2大型超电池使我们可以模拟浓度约为3％的置换点缺陷。取代主体Y的Mn ²⁺离子形成共价Mn-O键，与大部分离子化的Y-O键相反。插入F中心以补偿Mn ²⁺ YAlO3中的掺杂剂影响基质材料的电子结构，从而在带隙中引起三个缺陷能级。