Trapping of Holes and Excitons in Scintillators: CsI and ${\rm LaX}_{3}$ ( ${\rm X}={\rm Cl}$, Br)
Trapping of Holes and Excitons in Scintillators: CsI and ${\rm LaX}_{3}$ ( ${\rm X}={\rm Cl}$, Br)
复制标题
闪烁体中空穴和激子的捕获：CsI 和 ${ m LaX}_{3}$ ( ${ m X}={ m Cl}$, Br)
DOI：
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发表时间：
2010
影响因子：
1.8
通讯作者：
K. Rosso
中科院分区：
文献类型：
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作者：
R. M. Van Ginhoven;J. Jaffe;S. Kerisit;K. Rosso
采用平面波赝势密度泛函理论和Hartree-Fock精确交换方法，计算了未掺杂CsI，LaCl<sub>3</sub>和LaBr<sub>3</sub>中极化子和激子的俘获.优化的<i>V-K</i>中心和STE CsI是一个扭曲的两个碘原子从晶格中形成一个间隙约束<sub>I2</sub><sup>-</sup>分子，与以前的理论和实验结果相一致。在LaCl<sub>3</sub>和LaBr<sub>3</sub>中，弛豫的STE构型只涉及一个被置换的卤离子，不形成<sub>X2</sub><sup>-</sup>.计算得到LaCl<sub>3</sub>和LaBr<sub>3</sub>中STE的发光能量分别为4.1和3.7eV。
We present computational results for trapping of polarons and excitons in undoped CsI, LaCl<sub>3</sub> and LaBr<sub>3</sub> , using plane-wave-pseudopotential density functional theory with Hartree-Fock exact exchange. The optimized V<i>K</i> center and STE in CsI is a distortion of two iodine atoms from the lattice to form an interstitial bound I<sub>2</sub><sup>-</sup> molecule, consistent with previous theoretical and experimental results. In both LaCl<sub>3</sub> and LaBr<sub>3</sub>, the relaxed STE configuration involves only one displaced halide ion, and does not form an X<sub>2</sub><sup>-</sup>. The calculated luminescence energy for the STE in LaCl<sub>3</sub> and LaBr<sub>3</sub> is 4.1 and 3.7 eV, respectively.