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<strong>Correlation assisted metal-insulator transition in the high temperature tetragonal rutile vanadium dioxide</strong>

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Title Statement <strong>Correlation assisted metal-insulator transition in the high temperature tetragonal rutile vanadium dioxide</strong>
 
Added Entry - Uncontrolled Name BISWAS, SARAJIT ; Taki Govt. College
 
Uncontrolled Index Term Metal insulator transition (MIT); Rutile structure; Coulomb repulsion; Crystal structure of VO2
 
Summary, etc. Vanadium dioxide is a nonmagnetic metal in high temperature rutile phase and undergoes metal-insulator transition (MIT) upon the application of Coulomb interaction <em>U</em> = 5 eV.  The insulating phase is ferromagnetic. By employing first principles electronic structure calculations implemented in the density functional theory, it has been found in the LDA approximations that <em>d</em><sub>xy</sub>, <em>d</em><sub>yz</sub> and <em>d</em><sub>x</sub><sup>2</sup><sub>- y</sub><sup>2</sup> states are almost degenerate and are responsible for non opening of a gap in the close vicinity of Fermi level (<em>E</em><sub>F</sub>). In the LDA+U approximations, strong Coulomb interactions play crucial role in the MIT of VO<sub>2</sub> in the high temperature rutile phase. Application of Coulomb interactions increase orbital polarizations and hence static electron correlations for which <em>d</em><sub>x</sub><sup>2</sup><sub>- y</sub><sup>2</sup> state becomes completely occupied  and shifted below <em>E</em><sub>F</sub> whereas,  <em>d</em><sub>yz</sub> and <em>d</em><sub>xz</sub> states become empty and shifted above <em>E</em><sub>F </sub> resulting opening of a band gap near <em>E</em><sub>F</sub>. The hybridizations between occupied V-3<em>d</em><sub>x</sub><sup>2</sup><sub>- y</sub><sup>2</sup> and O-2p orbitals are responsible for observed ferromagnetic behavior of VO<sub>2</sub> in the insulating phase.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2017-11-22 10:02:31
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/14470
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 55, ##issue.no## 11 (2017): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/14470/42933
 
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