We report the structural, electronical, and heavy nuclear 205Tl Nuclear Magnetic Resonance (NMR) shielding properties of thallium halides TlX (X = F, Cl, Br, and I) by the first principles calculation. The Perdew–Burke–Ernzerhof Generalized Gradient Approximation, Yukawa Screened‐PBE0 hybrid functional, and modified Becke–Johnson (mBJ) functionals including the relativistic and spin‐orbit coupling effects are applied for calculation of the exchange‐correlation potentials. Calculated PDOS spectra display that the valence band is composed of the X‐s, Tl‐5d, X‐p, and Tl‐6s states, and these states play an important role in 205Tl NMR shielding. Our findings indicate that the nuclear magnetic shielding parameters depend on the electronic properties. Obtained results by mBJ show that there is a close agreement between the experimental and the calculated NMR parameters.

中文翻译：

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通过应用 PBE-GGA、YS-PBE0 和 mBJ 泛函研究卤化铊的 205 Tl NMR 屏蔽、结构和电子特性

我们通过第一性原理计算报告了卤化铊 TlX（X = F、Cl、Br 和 I）的结构、电子和重核 205Tl 核磁共振 (NMR) 屏蔽特性。Perdew-Burke-Ernzerhof 广义梯度近似、Yukawa Screened-PBE0 混合泛函和修正的 Becke-Johnson (mBJ) 泛函（包括相对论和自旋轨道耦合效应）用于计算交换相关电位。计算的 PDOS 谱表明价带由 X-s、Tl-5d、X-p 和 Tl-6s 态组成，这些态在 205Tl NMR 屏蔽中起着重要作用。我们的研究结果表明，核磁屏蔽参数取决于电子特性。