Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insights
The goal of this study is based on the determination of the half-metallic ferromagnetic features of V-doped Cu2O alloys (Cu2(1-x)V2xO (x = 0, 0.25, 0.50, 0.75 and 1)) using both GGA + U and TB-mBJ-GGA approximations (GGA: the generalized gradient approximation) within the accurate full potential lin...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-02-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724000500 |
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| author | Mohammed El Amine Monir Hadj Baltach Ibtisam F. Al-Maaitah A.F. Al-Maaitah M.A. Ghebouli M. Fatmi Munirah D. Albaqami Saikh Mohammad Mourad Debbichi Mika Sillanpää |
| author_facet | Mohammed El Amine Monir Hadj Baltach Ibtisam F. Al-Maaitah A.F. Al-Maaitah M.A. Ghebouli M. Fatmi Munirah D. Albaqami Saikh Mohammad Mourad Debbichi Mika Sillanpää |
| author_sort | Mohammed El Amine Monir |
| collection | DOAJ |
| description | The goal of this study is based on the determination of the half-metallic ferromagnetic features of V-doped Cu2O alloys (Cu2(1-x)V2xO (x = 0, 0.25, 0.50, 0.75 and 1)) using both GGA + U and TB-mBJ-GGA approximations (GGA: the generalized gradient approximation) within the accurate full potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method implemented in the WIEN2k package. The structural properties are computed by using the GGA approximation in order to find the equilibrium structural parameters of each alloy, such as: lattice parameter, bulk modulus and its first-pressure derivative. The electronic properties calculated by TB-mBJ-GGA and GGA + U approximations show the complete half-metallicity of Cu1.50V0.50O, CuVO, Cu0.50V1.50O and V2O alloys, in fact, all the half-metallic gaps (EHM) of the compete half-metals are given in this study. The magnetic properties of the studied alloys show that the majority of the total magnetic moment (MTot) comes from the V atom with small contributions from Cu atom and the interstitial zone. The N0α and N0β exchange-splitting constants are given in order to analyze the contributions to conduction and valence bands during the exchange and splitting process. Furthermore, the hybridization between the 2p-O and 3d-V states (p-d hybridization) is the cause for the appearance of feeble magnetic moments on the non-magnetic Cu and O sites and the reduction of the atomic magnetic moment of the V atom. |
| first_indexed | 2024-03-08T00:49:59Z |
| format | Article |
| id | doaj.art-6c2c463014274dc39e0a7a5a57b3d016 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-08T00:49:59Z |
| publishDate | 2024-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-6c2c463014274dc39e0a7a5a57b3d0162024-02-15T05:23:46ZengElsevierResults in Physics2211-37972024-02-0157107368Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insightsMohammed El Amine Monir0Hadj Baltach1Ibtisam F. Al-Maaitah2A.F. Al-Maaitah3M.A. Ghebouli4M. Fatmi5Munirah D. Albaqami6Saikh Mohammad7Mourad Debbichi8Mika Sillanpää9Faculty of the Exact Sciences, Mustapha Stambouli University of Mascara, B.P. 305, 29000 Mascara, AlgeriaFaculty of the Exact Sciences, Mustapha Stambouli University of Mascara, B.P. 305, 29000 Mascara, AlgeriaApplied Physics Department, Faculty of Science, Tafila Technical University, P.O. Box: 179, Tafila, JordanDepartment of Physics, Mutah University, Mutah, Karak, 61710, P.O. Box: 7, JordanResearch Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Setif 19000, AlgeriaResearch Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Setif 19000, Algeria; Corresponding author.Department of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaLaboratoire de la Matière Condensée et Nanosciences LR11ES40, Faculté des Sciences de Monastir, Université de Monastir, 5019 Monastir, TunisiaDepartment of Biological and Chemical Engineering, Aarhus University, Norrebrogade 44, 8000 Aarhus C, DenmarkThe goal of this study is based on the determination of the half-metallic ferromagnetic features of V-doped Cu2O alloys (Cu2(1-x)V2xO (x = 0, 0.25, 0.50, 0.75 and 1)) using both GGA + U and TB-mBJ-GGA approximations (GGA: the generalized gradient approximation) within the accurate full potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method implemented in the WIEN2k package. The structural properties are computed by using the GGA approximation in order to find the equilibrium structural parameters of each alloy, such as: lattice parameter, bulk modulus and its first-pressure derivative. The electronic properties calculated by TB-mBJ-GGA and GGA + U approximations show the complete half-metallicity of Cu1.50V0.50O, CuVO, Cu0.50V1.50O and V2O alloys, in fact, all the half-metallic gaps (EHM) of the compete half-metals are given in this study. The magnetic properties of the studied alloys show that the majority of the total magnetic moment (MTot) comes from the V atom with small contributions from Cu atom and the interstitial zone. The N0α and N0β exchange-splitting constants are given in order to analyze the contributions to conduction and valence bands during the exchange and splitting process. Furthermore, the hybridization between the 2p-O and 3d-V states (p-d hybridization) is the cause for the appearance of feeble magnetic moments on the non-magnetic Cu and O sites and the reduction of the atomic magnetic moment of the V atom.http://www.sciencedirect.com/science/article/pii/S2211379724000500Cu2(1-x)V2xO alloysStructural propertiesElectronic propertiesHalf-metallic ferromagnetismGGA + UTB-mBJ-GGA |
| spellingShingle | Mohammed El Amine Monir Hadj Baltach Ibtisam F. Al-Maaitah A.F. Al-Maaitah M.A. Ghebouli M. Fatmi Munirah D. Albaqami Saikh Mohammad Mourad Debbichi Mika Sillanpää Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insights Results in Physics Cu2(1-x)V2xO alloys Structural properties Electronic properties Half-metallic ferromagnetism GGA + U TB-mBJ-GGA |
| title | Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insights |
| title_full | Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insights |
| title_fullStr | Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insights |
| title_full_unstemmed | Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insights |
| title_short | Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insights |
| title_sort | half metallic ferromagnetic features of v doped cu2o alloys tb mbj and dft u insights |
| topic | Cu2(1-x)V2xO alloys Structural properties Electronic properties Half-metallic ferromagnetism GGA + U TB-mBJ-GGA |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724000500 |
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