采用PBE-GGA和TB-mBJ方法研究氮取代立方钙钛矿RbNbO3和CsNbO3的电子和磁性能

Q2 Engineering

Materials Research Innovations Pub Date : 2022-06-15 DOI:10.1080/14328917.2022.2088920

Syed Rahmathulla S, M. S. Sirajuddeen

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引用次数: 1

摘要

用第一性原理法研究了铌酸铷和铌酸铯化合物(RbNbNxO3-x和CsNbNxO3-x)的氮取代立方钙钛矿的电子和磁性能。利用全势线性化增广平面波(FP -LAPW)方法，比较了TB-mBJ交换相关方案改善的半金属铁磁性等电子特性与GGA-PBE泛函。氮取代化合物RbNbNO2和CsNbNO2在铁磁相中是稳定的。与GGA-PBE方法相比，TB-mBJ方法预测自旋向上通道中有更大的半金属间隙。在两种交换相关方法中观察到的等磁矩突出了掺杂化合物的铁磁行为。半金属铁磁性主要是由氮的掺杂引起的。

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Electronic and Magnetic properties of nitrogen substituted cubic perovskites of RbNbO3 and CsNbO3 using PBE-GGA and TB-mBJ methods

ABSTRACT The electronic and magnetic properties are investigated for the nitrogen-substituted cubic perovskites of rubidium and caesium niobate compounds (RbNbNxO3-x and CsNbNxO3-x, using the first-principles method. The electronic properties such as half metallic ferromagnetism as improved by TB-mBJ exchange-correlation scheme are compared with GGA-PBE functional using Full-Potential Linearised Augmented Plane Wave (FP -LAPW) method. The nitrogen-substituted compounds RbNbNO2 and CsNbNO2 are found to be stable in ferromagnetic phase. The TB-mBJ approach predicts a larger half metallic gap in the spin-up channel as compared to GGA-PBE approach. Equal magnetic moments observed in both the exchange correlation methods highlight the ferromagnetic behaviour of the doped compounds. The half metallic ferromagnetism is triggered primarily due to doping of nitrogen.

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来源期刊

Materials Research Innovations 工程技术-材料科学：综合

CiteScore

5.20

自引率

0.00%

发文量

审稿时长

2.8 months

期刊介绍： Materials Research Innovations covers all areas of materials research with a particular interest in synthesis, processing, and properties from the nanoscale to the microscale to the bulk. Coverage includes all classes of material – ceramics, metals, and polymers; semiconductors and other functional materials; organic and inorganic materials – alone or in combination as composites. Innovation in composition and processing to impart special properties to bulk materials and coatings, and for innovative applications in technology, represents a strong focus. The journal attempts to balance enduring themes of science and engineering with the innovation provided by such areas of research activity.