Ba2XTaO6 (X = Sm, Er)钙钛矿的DFT分析:稳定性和功能性质

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Nasir Rahman , Amir Ullah , Ahmed Azzouz-Rached , Mudasser Husain , M.D. Alshahrani , Amani H. Alfaifi , Khamael M. Abualnaja , Wafa Mohammed Almalki , Eman Almutib , Muawya Elhadi , Vineet Tirth , Rajwali Khan
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引用次数: 0

摘要

本文利用密度泛函理论(DFT)在WIEN2k中研究了双钙钛矿Ba2XTaO6 (X = Sm或Er)的结构、声子、电子、光学、磁性、弹性和热性质。根据结构数据,两种化合物均以稳定的立方相结晶,在铁磁(FM)状态下,Ba2SmTaO6的优化晶格参数为8.70 Å, Ba2ErTaO6的优化晶格参数为8.49 Å。声子色散计算证实,这两种化合物都是动态稳定的,因此可以通过实验合成。带结构计算表明,Ba2SmTaO6具有2.8 eV (PBE)、3.6 eV (PBE + mBJ)和2.87 eV (PBE + U)的宽带隙半导体,而Ba2ErTaO6表现为绝缘体。光学性质显示出很大的折射率和深吸收在紫外区,表明其在光电应用的有用性。磁学研究表明,Ba2SmTaO6的总磁矩为5.00 μB, Ba2ErTaO6的总磁矩为3.00 μB,主要来源于稀土离子。弹性性能的评估证实了其力学稳定性,Ba2SmTaO6的体积模量为117 GPa, Ba2ErTaO6的体积模量为145 GPa,增强了其结构强度。该研究为这些材料在光电子学、自旋电子学和高温环境中的应用前景提供了依据。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
DFT analysis of Ba2XTaO6 (X = Sm, Er) perovskites: Stability & functional properties
In this article, the structural, phonon, electronic, optical, magnetic, elastic and thermal properties of the double perovskites Ba2XTaO6 (X = Sm or Er) are studied using density functional theory (DFT) within the WIEN2k. According to the structural data, both compounds crystallize in a stable cubic phase with optimized lattice parameters of 8.70 Å for Ba2SmTaO6 and 8.49 Å for Ba2ErTaO6 in the ferromagnetic (FM) state. Phonon dispersion calculations confirm that both compounds are dynamically stable and can therefore be experimentally synthesized. Band-structure calculations reveal that, Ba2SmTaO6 has a wide-bandgap semiconductor having bandgap values of 2.8 eV (PBE), 3.6 eV (PBE + mBJ), and 2.87 eV (PBE + U), while Ba2ErTaO6 behaves as an insulator. Optical properties reveal a great index of refraction and profound absorption in the ultraviolet region, indicating their usefulness in optoelectronic applications. Magnetic studies yield total magnetic moments of 5.00 μB for Ba2SmTaO6 and 3.00 μB for Ba2ErTaO6, deriving primarily from the rare-earth ions. The assessment of the elastic property confirms their mechanical stability, with bulk moduli of 117 GPa for Ba2SmTaO6 and 145 GPa for Ba2ErTaO6, reinforcing their structural strength. This study lends credence to prospecting possibilities of these materials in application to optoelectronics, spintronics, and high-temperature environments.
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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