Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO
The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca1-xCrxO compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phono...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2020-07-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/article/10.3389/fchem.2020.00526/full |
| _version_ | 1818933862715097088 |
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| author | Bendouma Doumi Bendouma Doumi Allel Mokaddem Allel Mokaddem Abdelkader Tadjer Adlane Sayede |
| author_facet | Bendouma Doumi Bendouma Doumi Allel Mokaddem Allel Mokaddem Abdelkader Tadjer Adlane Sayede |
| author_sort | Bendouma Doumi |
| collection | DOAJ |
| description | The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca1-xCrxO compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran–Blaha-modified Becke–Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca1-xCrxO systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca0.75Cr0.25O, Ca0.5Cr0.5O, and Ca0.25Cr0.75O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca1-xCrxO materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics. |
| first_indexed | 2024-12-20T04:55:08Z |
| format | Article |
| id | doaj.art-88658dda6e5d48a5872988f0ab951bd1 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-12-20T04:55:08Z |
| publishDate | 2020-07-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-88658dda6e5d48a5872988f0ab951bd12022-12-21T19:52:44ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462020-07-01810.3389/fchem.2020.00526549104Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaOBendouma Doumi0Bendouma Doumi1Allel Mokaddem2Allel Mokaddem3Abdelkader Tadjer4Adlane Sayede5Department of Physics, Faculty of Sciences, Dr. Tahar Moulay University of Saida, Saida, AlgeriaInstrumentation and Advanced Materials Laboratory, University Center of Nour Bachir El-Bayadh, El-Bayadh, AlgeriaInstrumentation and Advanced Materials Laboratory, University Center of Nour Bachir El-Bayadh, El-Bayadh, AlgeriaTechnology Department, University Center of Nour Bachir El-Bayadh, El-Bayadh, AlgeriaModelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, Sidi Bel-Abbes, AlgeriaUniversity of Artois, CNRS, Centrale Lille, Univ. Lille, UMR 8181 – UCCS – Unité de Catalyse et Chimie du Solide, Lens, FranceThe first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca1-xCrxO compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran–Blaha-modified Becke–Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca1-xCrxO systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca0.75Cr0.25O, Ca0.5Cr0.5O, and Ca0.25Cr0.75O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca1-xCrxO materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.https://www.frontiersin.org/article/10.3389/fchem.2020.00526/fullfirst-principles calculationselectronic structuresferromagnetismexchange splittingsspintronics |
| spellingShingle | Bendouma Doumi Bendouma Doumi Allel Mokaddem Allel Mokaddem Abdelkader Tadjer Adlane Sayede Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO Frontiers in Chemistry first-principles calculations electronic structures ferromagnetism exchange splittings spintronics |
| title | Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO |
| title_full | Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO |
| title_fullStr | Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO |
| title_full_unstemmed | Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO |
| title_short | Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO |
| title_sort | recent insights into electronic performance magnetism and exchange splittings in the cr substituted cao |
| topic | first-principles calculations electronic structures ferromagnetism exchange splittings spintronics |
| url | https://www.frontiersin.org/article/10.3389/fchem.2020.00526/full |
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