Validation of quantum espresso software in estimating the optical parameters of CaAlSiN3 crystal

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters Pub Date : 2024-11-22 DOI:10.1016/j.matlet.2024.137753

Brindha V.G. Mohan , Kanimozhi Balakrishnan

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Abstract

This communication presents a theoretical analysis of certain optical properties of the CaAlSiN₃ (CASN) crystal through first principles calculation. For the first time, this work validates the optical properties of the crystal performed using Quantum ESPRESSO (Acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) Plane Wave Self Consistent Field (PWscf). The calculated optical joint density of states show that the absorption begins at 4.8 eV and exhibits two sharp peaks and one broad peak at 48 nm, 64 nm, and 170 nm. The absorption range is in good agreement with our experimental observations. The dielectric function shows electric polarization between the 2p state of nitrogen and 3d state of calcium. The crystal’s static refractive index is 1.87 with a maximum value of 6.4 in the visible region, which is optimal for optical devices. The absorption coefficient confirms experimentally comparable optical states with no notable anisotropy.

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量子意式咖啡软件在估算 CaAlSiN3 晶体光学参数方面的验证

这篇论文通过第一性原理计算，对 CaAlSiN3（CASN）晶体的某些光学特性进行了理论分析。这项工作首次验证了使用量子 ESPRESSO（电子结构、模拟和优化研究 opEn-Source Package 的缩写）平面波自洽场（PWscf）计算的晶体光学特性。计算得出的光联合态密度显示，吸收始于 4.8 eV，在 48 nm、64 nm 和 170 nm 处有两个尖峰和一个宽峰。该吸收范围与我们的实验观察结果十分吻合。介电函数显示了氮的 2p 态和钙的 3d 态之间的电极化。晶体的静态折射率为 1.87，在可见光区域的最大值为 6.4，是光学设备的最佳折射率。吸收系数证实了实验中可比的光学状态，没有明显的各向异性。

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

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive