Electronic Calculations of Sno2 Using Gga+U With Different Pseudopotentials and Relativistic Treatment

Q3 Engineering

推进技术 Pub Date : 2023-12-02 DOI:10.52783/tjjpt.v44.i4.2696

Mandakini Baral, Padmaja Patnaik, Santanu Kumar Nayak, Dipan Kumar Das

引用次数: 0

Abstract

The most complicated calculation in Density Functional Theory (DFT) is for exchange and correlation potential. In this work “Generalized Gradient Approximation, Perdew-Burke-Ernzerhof and Local density approximation along with Hubbard parameter U functionals are used for exchange and correlation potential approximation. The suitable pseudopotential and Hubbard U value for SnO2 calculation are detected computationally so that the results can be used for further calculation of electronic properties like lattice constant, band plot, TDOS and PDOS plots, magnetic properties etc. From these calculations ultra-soft pseudopotential with Schrodinger relativistic treatment having Hubbard U values Up =7eV and Ud =9eV improved the electronic properties. Utilizing these parameters, the calculated band gap is 3.628 eV with 0.77% of difference in comparison with the experimental data. Then the results from the TDOS and PDOS plots are discussed and analyzed. Symmetry nature of TDOS shows SnO2 has no magnetic behavior.

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使用不同伪电势和相对论处理的 Gga+U 对 Sno2 进行电子计算

密度泛函理论(DFT)中最复杂的计算是交换势和相关势的计算。本文采用广义梯度近似、perdewey - burke - ernzerhof近似和局部密度近似以及Hubbard参数U泛函进行交换和相关势近似。通过计算找出了适合SnO2计算的赝势和Hubbard U值，所得结果可用于进一步计算晶格常数、能带图、TDOS和PDOS图、磁性能等电子性质。根据这些计算，采用薛定谔相对论处理的超软赝势(Hubbard U值Up =7eV和Ud =9eV)改善了电子性质。利用这些参数计算得到的带隙为3.628 eV，与实验值相差0.77%。然后对TDOS和PDOS图的结果进行了讨论和分析。TDOS的对称性表明SnO2没有磁性。

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

推进技术 Engineering-Aerospace Engineering

CiteScore

1.40

自引率

0.00%

发文量

6610

期刊介绍： "Propulsion Technology" is supervised by China Aerospace Science and Industry Corporation and sponsored by the 31st Institute of China Aerospace Science and Industry Corporation. It is an important journal of Chinese degree and graduate education determined by the Academic Degree Committee of the State Council and the State Education Commission. It was founded in 1980 and is a monthly publication, which is publicly distributed at home and abroad. Purpose of the publication: Adhere to the principles of quality, specialization, standardized editing, and scientific management, publish academic papers on theoretical research, design, and testing of various aircraft, UAVs, missiles, launch vehicles, spacecraft, and ship propulsion systems, and promote the development and progress of turbines, ramjets, rockets, detonation, lasers, nuclear energy, electric propulsion, joint propulsion, new concepts, and new propulsion technologies.