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Volume 41 Issue 2 April 2018 Article ID 0033
Metal–insulator transition in the high pressure cubic CaF$_2$-type structure of CrO$_2$
The total energy, magnetic moment, density of states and energy band structures of CrO$_2$ in the high pressure cubic CaF$_2$ (Fm-3m)-type structure are investigated for the first time by using first principles electronic structure calculations based on density functional theory in the local spin density approximation (LSDA) as well as using LSDA $+$ U method. It is revealed from the present study that CrO$_2$ is a ferromagnetic nearly half-metal in the LDA calculation due to almost occupied Cr-3de$_{\rm g}$ orbitals in the spin majority species and a tiny electron contribution at the Fermi level (E$_{\rm F}$) for spin minority species. This compound encounters metal–insulator transition (MIT) upon the application of Hubbard-type Coulomb repulsion $U = 1$ eV. Ferromagnetism is preserved in this transition. Application of U increases the electron correlation, which polarizes e$_{\rm g}$ orbitals far below E$_{\rm F}$ for spin majority channel while in the spin minority channel e$_{\rm g}$ orbitals are polarized well above E$_{\rm F}$, resulting in opening of a band gap ($E_{\rm g} \sim 1.05_{\rm eV}$) in the vicinity of E$_{\rm F}$. Coulomb repulsion increases hybridization between occupied Cr-3de$_{\rm g}$ and O-2p orbitals, which induces ferromagnetism both in half-metallic and insulating phases ofcubic CrO$_2$.
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Volume 46 All articles Published: 4 April 2023 Article ID 0068
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Bulletin of Materials Science
Volume 46, 2023
All articles
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Bulletin of Materials Science | News
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020 -
Editorial Note on Continuous Article Publication
Posted on July 25, 2019Click here for Editorial Note on CAP Mode
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