The different response in band structures and optical properties induced by spin-orbit coupling in Ba3X2(PO4)4 (X = Sb and Bi): A first-principles investigation

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-09-23 DOI:10.1016/j.ssc.2025.116168

Daorina Hu, Mei Hu, Xu Ji, Qun Jing, Zhaohui Chen, Xiuhua Cui, Haiming Duan

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Abstract

The post-transition metal phosphates have long attracted many research interest due to their amazing optical properties and interesting spin-orbit coupling (SOC) effect coming from heavy elements. In this paper, the first-principles investigation reveals different response to band structures and optical properties induced by SOC in Ba₃X₂(PO₄)₄ (X = Sb and Bi). Obvious band splitting and band downshifting is found at the bottom of conduction band of Ba₃Bi₂(PO₄)₄ leading to largely reduction of bandgap (from 3.981 to 3.169 eV) and enhanced birefringence (from 0.032 to 0.080 @ 532 nm), while the changing of band structures and optical properties of Ba₃Sb₂(PO₄)₄ is negligible. The different response has relation with the different spin-orbit coupling. Further investigation using the so-called ‘shifting of conduction band’ shows that both band splitting and band shifting play important role in determining the enhanced birefringence induced by SOC.

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Ba3X2(PO4)4 （X = Sb和Bi）中自旋轨道耦合对能带结构和光学性质的不同响应：第一性原理研究

过渡后金属磷酸盐由于其惊人的光学性质和来自重元素的有趣的自旋轨道耦合效应，长期以来一直引起人们的研究兴趣。本文通过第一性原理研究揭示了SOC对Ba3X2(PO4)4 （X = Sb和Bi）的能带结构和光学性质的不同响应。在Ba3Bi2(PO4)4的导带底部存在明显的能带分裂和能带降移，导致带隙大幅减小（从3.981 eV减小到3.169 eV），双折射增强（从0.032 nm减小到0.080 nm @ 532 nm），而Ba3Sb2(PO4)4的能带结构和光学性质的变化可以忽略。不同的响应与不同的自旋轨道耦合有关。进一步的研究表明，“导带移动”和“带分裂”都是决定SOC引起的双折射增强的重要因素。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.