The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal
The spin-polarized electronic energy spectra of the ZnCrSe crystal were obtained based on calculations for a supercell containing 64 atoms. First, calculation is performed with an impurity of Cr atom, replacing the Zn atom. In the second variant, the Cr impurity and the vacancy at the Zn atom site a...
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| Format: | Article |
| Language: | English |
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Vasyl Stefanyk Precarpathian National University
2021-09-01
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| Series: | Фізика і хімія твердого тіла |
| Subjects: | |
| Online Access: | https://journals.pnu.edu.ua/index.php/pcss/article/view/5011 |
| _version_ | 1798022583491231744 |
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| author | S.V. Syrotyuk Moaid K. Hussain |
| author_facet | S.V. Syrotyuk Moaid K. Hussain |
| author_sort | S.V. Syrotyuk |
| collection | DOAJ |
| description | The spin-polarized electronic energy spectra of the ZnCrSe crystal were obtained based on calculations for a supercell containing 64 atoms. First, calculation is performed with an impurity of Cr atom, replacing the Zn atom. In the second variant, the Cr impurity and the vacancy at the Zn atom site are considered simultaneously. The results obtained in the first variant are as follows. It was found that the presence of the Cr atom leads to significant changes in the electronic energy bands, showing a large difference for different spin moments. The density curves of electronic states with opposite spins show an asymmetry, the consequence of which is the existence of a nonzero magnetic moment of the supercell. It was found that in the ZnCrSe crystal electronic 3d states with spin up are present at the Fermi level, i.e. the material is a metal. For spin-down states, the material is a semiconductor in which the Fermi level is inside the band gap. The value of the direct interband gap for electronic states with spin up is equal to 1.56 eV, and the magnetic moment of the supercell is 4.00 . The results obtained by the second variant of the calculation show a significant effect of the vacancy on the zinc site on the electronic structure of the ZnCrSe crystal. The Fermi level now intersects the dispersion curves of the upper part of the valence band for both spin orientations. The magnetic moment of the supercell is 2.74 . |
| first_indexed | 2024-04-11T17:32:20Z |
| format | Article |
| id | doaj.art-71324c06d39441a78ac501e2c1b340a9 |
| institution | Directory Open Access Journal |
| issn | 1729-4428 2309-8589 |
| language | English |
| last_indexed | 2024-04-11T17:32:20Z |
| publishDate | 2021-09-01 |
| publisher | Vasyl Stefanyk Precarpathian National University |
| record_format | Article |
| series | Фізика і хімія твердого тіла |
| spelling | doaj.art-71324c06d39441a78ac501e2c1b340a92022-12-22T04:11:58ZengVasyl Stefanyk Precarpathian National UniversityФізика і хімія твердого тіла1729-44282309-85892021-09-0122352953410.15330/pcss.22.3.529-5345011The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystalS.V. Syrotyuk0Moaid K. Hussain1Lviv Polytechnic National UniversityAl-Hussain University CollegeThe spin-polarized electronic energy spectra of the ZnCrSe crystal were obtained based on calculations for a supercell containing 64 atoms. First, calculation is performed with an impurity of Cr atom, replacing the Zn atom. In the second variant, the Cr impurity and the vacancy at the Zn atom site are considered simultaneously. The results obtained in the first variant are as follows. It was found that the presence of the Cr atom leads to significant changes in the electronic energy bands, showing a large difference for different spin moments. The density curves of electronic states with opposite spins show an asymmetry, the consequence of which is the existence of a nonzero magnetic moment of the supercell. It was found that in the ZnCrSe crystal electronic 3d states with spin up are present at the Fermi level, i.e. the material is a metal. For spin-down states, the material is a semiconductor in which the Fermi level is inside the band gap. The value of the direct interband gap for electronic states with spin up is equal to 1.56 eV, and the magnetic moment of the supercell is 4.00 . The results obtained by the second variant of the calculation show a significant effect of the vacancy on the zinc site on the electronic structure of the ZnCrSe crystal. The Fermi level now intersects the dispersion curves of the upper part of the valence band for both spin orientations. The magnetic moment of the supercell is 2.74 .https://journals.pnu.edu.ua/index.php/pcss/article/view/5011a2b6energy spectrumdosstrongly correlated electronshybrid functional |
| spellingShingle | S.V. Syrotyuk Moaid K. Hussain The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal Фізика і хімія твердого тіла a2b6 energy spectrum dos strongly correlated electrons hybrid functional |
| title | The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal |
| title_full | The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal |
| title_fullStr | The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal |
| title_full_unstemmed | The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal |
| title_short | The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal |
| title_sort | effect of cr impurity and zn vacancy on electronic and magnetic properties of znse crystal |
| topic | a2b6 energy spectrum dos strongly correlated electrons hybrid functional |
| url | https://journals.pnu.edu.ua/index.php/pcss/article/view/5011 |
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