Investigating structural, optoelectronic, and mechanical properties of novel Tungsten-based oxides double-perovskites compounds Sr2XWO6 (X= Mn, Fe): A DFT approach

IF 3.1 3区物理与天体物理 Q2 Engineering

Optik Pub Date : 2024-09-19 DOI:10.1016/j.ijleo.2024.172045

Mudasser Husain , Nasir Rahman , Ahmed Azzouz-Rached , Nourreddine Sfina , Muhammad Asad , Akhlaq Hussain , Rashid Ahmad , Rekab-Djabri Hamza , Q. Humayun , Ayesha Samreen , Soufyane Belhachi , Muhammad Uzair , Khamael M. Abualnaja , Ghaida Alosaimi

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引用次数: 0

Abstract

We employ PF-LAPW (full-potential linear augmented plane-wave) integrated within DFT (density functional theory) for a comprehensive exploration of the structural, optoelectronic, and mechanical properties of novel Tungsten-based oxides double-perovskites compounds Sr₂XWO₆ (X= Mn, Fe) through the quantum mechanical WIEN2K simulation package. All the computations are done by considering TB-mBJ (Tran-Blaha modified Becke-Johnson potential) and GGA (generalized gradient approximation) as the exchange-correlation potential. The stability and formation of the Sr₂XWO₆ (X= Mn, Fe) compounds in a cubic structure are validated through structural optimization and the tolerance factor. The analysis of elastic constants and Born-Huang stability criteria predict that the interested oxide double perovskites are ductile, mechanically stable, hard to scratch, anisotropic, and possess a dominant covalent bonding. Both Sr₂MnWO₆ and Sr₂FeWO₆ materials are indirect semiconductors with a band gap of 2.05 eV for Sr₂FeWO₆ and 1.98 eV for Sr₂MnWO₆ from W-L symmetry points within the 1st Brillouin zone. The small values of band gap and various parameters of optical properties, specifically the broad monotonically increasing absorption spectra, reveal that novel Tungsten-based oxides double-perovskites compounds Sr₂XWO₆ (X= Mn, Fe) exhibit great potential for optoelectronic properties.

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研究新型钨基氧化物双超微化合物 Sr2XWO6 (X= Mn, Fe) 的结构、光电和机械特性：DFT 方法

我们采用集成在 DFT（密度泛函理论）中的 PF-LAPW（全电位线性增强平面波），通过量子力学 WIEN2K 仿真软件包对新型钨基氧化物双超微化合物 Sr2XWO6（X=锰、铁）的结构、光电和机械特性进行了全面探索。所有计算均采用 TB-mBJ（Tran-Blaha 修正贝克-约翰逊势）和 GGA（广义梯度近似）作为交换相关势。通过结构优化和公差因子验证了立方结构中 Sr2XWO6（X=锰、铁）化合物的稳定性和形成。通过对弹性常数和 Born-Huang 稳定性标准的分析，可以预测这些感兴趣的氧化物双包晶具有韧性、机械稳定性、难划伤性、各向异性，并且具有主要的共价键。Sr2MnWO6 和 Sr2FeWO6 材料都是间接半导体，从第一布里渊区内的 W-L 对称点看，Sr2FeWO6 的带隙为 2.05 eV，Sr2MnWO6 为 1.98 eV。较小的带隙值和各种光学特性参数，特别是宽广的单调递增吸收光谱，揭示了新型钨基氧化物双超微化合物 Sr2XWO6（X= Mn、Fe）在光电特性方面的巨大潜力。

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来源期刊

Optik 物理-光学

CiteScore

6.90

自引率

12.90%

发文量

1471

审稿时长

46 days

期刊介绍： Optik publishes articles on all subjects related to light and electron optics and offers a survey on the state of research and technical development within the following fields: Optics: -Optics design, geometrical and beam optics, wave optics- Optical and micro-optical components, diffractive optics, devices and systems- Photoelectric and optoelectronic devices- Optical properties of materials, nonlinear optics, wave propagation and transmission in homogeneous and inhomogeneous materials- Information optics, image formation and processing, holographic techniques, microscopes and spectrometer techniques, and image analysis- Optical testing and measuring techniques- Optical communication and computing- Physiological optics- As well as other related topics.