探索用于光伏和光电应用的 MgX2O6（x = Ta、Nb）化合物的电子、结构、光学和弹性特性：首次研究工作

IF 1.6 4区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY

Indian Journal of Physics Pub Date : 2024-07-18 DOI:10.1007/s12648-024-03147-x

Murat Aycibin, Mustafa Çelebi, Mehmet Erzen, Harun Akkuş

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引用次数: 0

摘要

本研究借助密度泛函理论，使用 Wien2k 和 ABINIT 计算程序测定了四方 MgTa2O6 和正方 MgNb2O6 的结构、光学和弹性特性。结果表明，根据 PBEsol-GGA + TB-mBJ 近似算法，这两种化合物都属于宽带隙半导体，带隙分别为 4.143 eV（钽镁氧化物）和 3.653 eV（铌镁氧化物）。对体积模量、剪切模量、杨氏模量、泊松比和各向异性因子进行了测定和详细讨论。此外，还解释了韧性行为和结构稳定性的机理。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Exploring electronic, structural, optical, and elastic properties of MgX2O6 (x = Ta, Nb) compounds for photovoltaic and optoelectronic applications: first study effort

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Exploring electronic, structural, optical, and elastic properties of MgX2O6 (x = Ta, Nb) compounds for photovoltaic and optoelectronic applications: first study effort

In this study, the structural, optical, and elastic properties of tetragonal MgTa₂O₆ and orthorhombic MgNb₂O₆ were determined using the Wien2k and ABINIT computational programs with the aid of density functional theory. The results imply that both compounds are classified as wide band gap semiconductor with 4.143 eV (for MgTa₂O₆) and 3.653 eV (for MgNb₂O₆) with PBEsol-GGA + TB-mBJ approximation. The findings of bulk modulus, shear modulus, Young modulus, Poisson’s ratio, and anisotropy factors were determined and discussed in detail. The ductile behavior and the mechanism of structural stability were also explained.

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来源期刊

Indian Journal of Physics 物理-物理：综合

CiteScore

3.40

自引率

10.00%

发文量

275

审稿时长

3-8 weeks

期刊介绍： Indian Journal of Physics is a monthly research journal in English published by the Indian Association for the Cultivation of Sciences in collaboration with the Indian Physical Society. The journal publishes refereed papers covering current research in Physics in the following category: Astrophysics, Atmospheric and Space physics; Atomic & Molecular Physics; Biophysics; Condensed Matter & Materials Physics; General & Interdisciplinary Physics; Nonlinear dynamics & Complex Systems; Nuclear Physics; Optics and Spectroscopy; Particle Physics; Plasma Physics; Relativity & Cosmology; Statistical Physics.