间隙V掺杂SrO (SrVxO)的结构、弹性、电子和磁性:FP‐LAPW方法

IF 1.5 4区材料科学 Q3 CRYSTALLOGRAPHY

Crystal Research and Technology Pub Date : 2021-09-13 DOI:10.1002/crat.202100071

Djillali Benziadi, M. Berber, M. Mebrek, T. Ouahrani, Mohammed El Keurti, A. Boudali

{"title":"间隙V掺杂SrO (SrVxO)的结构、弹性、电子和磁性:FP‐LAPW方法","authors":"Djillali Benziadi, M. Berber, M. Mebrek, T. Ouahrani, Mohammed El Keurti, A. Boudali","doi":"10.1002/crat.202100071","DOIUrl":null,"url":null,"abstract":"In order to unveil the effect of interstitial V‐doped SrO compound an ab initio calculation is carried out within the FP‐LAPW+lo method. To do this task, the modified GGA‐PBEsol potential is employed to predict structural, electronic, and magnetic properties of two alloys, SrV0.125O and SrV0.25O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV0.125O and SrV0.25O alloys are energetically and mechanically stable. The interstitial doping changes the ionic nature of the SrO compound in half‐metallic ferromagnetic comportment one, with a spin polarization of 100% at the Fermi level. Magnetic properties are also predicted. After a deep analysis, the low magnetic moment is attributed to the strong hybridization of O‐p‐V‐d orbitals.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"10 1","pages":""},"PeriodicalIF":1.5000,"publicationDate":"2021-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrVxO): FP‐LAPW Method\",\"authors\":\"Djillali Benziadi, M. Berber, M. Mebrek, T. Ouahrani, Mohammed El Keurti, A. Boudali\",\"doi\":\"10.1002/crat.202100071\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In order to unveil the effect of interstitial V‐doped SrO compound an ab initio calculation is carried out within the FP‐LAPW+lo method. To do this task, the modified GGA‐PBEsol potential is employed to predict structural, electronic, and magnetic properties of two alloys, SrV0.125O and SrV0.25O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV0.125O and SrV0.25O alloys are energetically and mechanically stable. The interstitial doping changes the ionic nature of the SrO compound in half‐metallic ferromagnetic comportment one, with a spin polarization of 100% at the Fermi level. Magnetic properties are also predicted. After a deep analysis, the low magnetic moment is attributed to the strong hybridization of O‐p‐V‐d orbitals.\",\"PeriodicalId\":10797,\"journal\":{\"name\":\"Crystal Research and Technology\",\"volume\":\"10 1\",\"pages\":\"\"},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2021-09-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystal Research and Technology\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1002/crat.202100071\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystal Research and Technology","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1002/crat.202100071","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}

引用次数: 3

摘要

为了揭示间隙V掺杂SrO化合物的影响，在FP‐LAPW+lo方法中进行了从头计算。为了完成这项任务，采用改进的GGA - PBEsol电位来预测两种合金SrV0.125O和SrV0.25O的结构、电子和磁性能。晶格参数与已有的理论和实验数据吻合较好。计算表明，SrV0.125O和SrV0.25O合金均具有能量稳定和力学稳定的特点。间隙掺杂改变了SrO化合物的离子性质，使其具有半金属铁磁性，在费米能级上自旋极化率为100%。磁性能也得到了预测。经过深入分析，低磁矩归因于O‐p‐V‐d轨道的强杂化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrVxO): FP‐LAPW Method

In order to unveil the effect of interstitial V‐doped SrO compound an ab initio calculation is carried out within the FP‐LAPW+lo method. To do this task, the modified GGA‐PBEsol potential is employed to predict structural, electronic, and magnetic properties of two alloys, SrV0.125O and SrV0.25O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV0.125O and SrV0.25O alloys are energetically and mechanically stable. The interstitial doping changes the ionic nature of the SrO compound in half‐metallic ferromagnetic comportment one, with a spin polarization of 100% at the Fermi level. Magnetic properties are also predicted. After a deep analysis, the low magnetic moment is attributed to the strong hybridization of O‐p‐V‐d orbitals.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Crystal Research and Technology 化学-晶体学

自引率

6.70%

发文量

121

审稿时长

1.9 months

期刊介绍： The journal Crystal Research and Technology is a pure online Journal (since 2012). Crystal Research and Technology is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography. The journal covers the relevant aspects of -crystal growth techniques and phenomena (including bulk growth, thin films) -modern crystalline materials (e.g. smart materials, nanocrystals, quasicrystals, liquid crystals) -industrial crystallisation -application of crystals in materials science, electronics, data storage, and optics -experimental, simulation and theoretical studies of the structural properties of crystals -crystallographic computing