First-principles quantum analysis on the role of V-doping on the tuning of electronic and optical properties of spinel oxides MnTi2O4

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2022-04, Vol.278, p.115643, Article 115643
• Main Authors: Nadeem, Asif, Bashir, Azmat Iqbal, Azam, Sikandar, Ur Rahman, Amin, Azhar Iqbal, Muhammad
• Format: Article
• Language: English
• Subjects: Doping; Electron spin; Electron states; Energy gap; Ferrimagnetic; Ferromagnetism; First principles; Half-metallic ferromagnetic; Hubbard potential; Magnetic moments; Magnetic properties; Magnetism; Mathematical analysis; Metallicity; Optical properties; Optoelectronic; Optoelectronic devices; Spinel; Spinel oxides; Spintronic; Titanium; Vanadium
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2022.115643

•Structural, electronic, optical and magnetic properties of V-doped MnTi2O4 compounds via MnTi2-xO4x, MnTi2O4-x, MnTi2O1-xand MnTi1-xO4(where x = V) doping schemes.•First-principles calculations of electronic and optical properties by GG + U method.•The compounds show half-metallic and ferromagnetic nature.•A considerable modification on the electronic and the optical properties after V doping.•Considerable improvement on the magnetic properties with LSDA, LSDA + U, WC-GGA + U methods. Role of half-metallic ferromagnetic spinels is of great interest in spintronic and optoelectronic energy-efficient devices. In this work, we report a systematic investigation on the structural, electronic, optical and magnetic properties for un-doped and V-doped magnetic spinels MnTi2O4. In particular, we investigated the role of V-doping on the electronic and optical properties of V-doped MnTi2O4 compounds via MnTi2-xO4-x, MnTi2O4-x, MnTi2O1-x and MnTi1-xO4 (where x  = V) doping schemes. To better investigate the magnetic character and half-metallicity of the compounds, we calculated electronic properties both for up and down spin polarized electronic states. To count for correlation-effect, corrections owing to on-site coulomb repulsion arising from 3d electrons of Ti, Mn and V, we applied WC-GGA + U and LSDA + U methods for the calculations of magnetic properties of MnTi2O4. While the electronic and optical properties were performed by GGA + U method. After V-doping at the positions of Ti and O elements, we noted a considerable modification on the electronic and the optical properties of MnTi2O4. In particular, the intermediate band gap semiconducting nature of the un-doped MnTi2O4 spinel oxide changed into a wide band gap semiconducting and of half-metallic nature after V doping. Our results on the magnetic properties predict an improvement of orders over the earlier reported theoretical values. The spin polarized splitting of density of states for majority and minority spin and the calculated magnetic moments revealed half-metallic ferrimagnetic and ferromagnetic nature of the compounds with different potentials.