First-principles study of the metal-insulator transition in the Ti-substituted rutile CrO2

Biswas, Sarajit

doi:10.1016/j.rinp.2019.102539

Cited by 4 publications

(3 citation statements)

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“…The valence electron configurations for pseudopotential construction were Cr 3s 2 3p 6 3d 5 4s 1 , Ti 3s 2 3p 6 3d 2 4s 2 , and O 2s 2 2p 4 . GGA + U with U Cr 3d = 2 eV and U Ti 3d = 2 eV 14 were considered to overcome the deficiency in the underestimation of electronic structure. Brillouin zone integration was performed using a Monkhorst−Pack 3 × 4 × 3 k-point mesh in the first Brillouin zone.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

“…However, his results strongly depend on the Coulombic interaction (U) chosen. 14 These experimental and theoretical predictions raise an interesting question as to whether new materials with rutile structure and half-metallic property existed in the Cr 1−x Ti x O 2 system at heavily Ti-doped concentrations.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Biswas predicted that the CrO 2 system underwent a half-metal-to-metal transition, maintaining ferromagnetism at 50% Ti substitution of Cr through first-principles electronic structural calculations. However, his results strongly depend on the Coulombic interaction ( U ) chosen . These experimental and theoretical predictions raise an interesting question as to whether new materials with rutile structure and half-metallic property existed in the Cr 1– x Ti x O 2 system at heavily Ti-doped concentrations.…”

Section: Introductionmentioning

confidence: 99%

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Structural, Magnetic, and Electronic Properties of the Cr_1–xTi_xO₂ Solid

Huang

Lin

et al. 2022

Inorg. Chem.

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Cr 1−x Ti x O 2 (0 ≤ x ≤ 1) solid solution was synthesized by a high-pressure and high-temperature method, whereafter systematic experimental and computational studies were conducted on the Cr 1−x Ti x O 2 system. The crystal structure of the samples where 0 ≤ x ≤ 0.4 and x = 1 was of a rutile structure (P4 2 /mnm), while samples where 0.5 ≤ x ≤ 0.9 crystallized in a CaCl 2 structure (Pnnm). The structural transformation from rutile-type to CaCl 2 -type structure should be due to the combined action of positive chemical pressure and physical pressure. The saturation magnetization of the Cr 1−x Ti x O 2 samples decreased linearly with the increase of x because Ti 4+ is nonmagnetic. In addition, the Curie temperature of the Cr 1−x Ti x O 2 samples also decreased noticeably with the increase of x. When nonmagnetic Ti 4+ randomly replaced Cr 4+ and occupied its position, the net exchange coupling in Cr 1−x Ti x O 2 would decrease. When Ti 4+ occupied the majority in the system, Cr 4+ ions would be separated by nonmagnetic Ti 4+ ions far enough for the long-range ferromagnetic order to weaken or even disappear with the increase of x, causing the Cr 1−x Ti x O 2 system to finally approach a paramagnetic state. Density functional theory calculations were performed for the Cr 1−x Ti x O 2 system, and the predicted trends of the magnetic properties agreed well with the experimental results. These calculations also showed that Cr 1−x Ti x O 2 was still half-metallic until x reached 0.6.

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Section: ■ Computational Detailsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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