First-principles investigation of Cr doping effects on the structural, magnetic and electronic properties in
β Scribed by L. Wang; L. Hua; L.F. Chen
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 483 KB
- Volume
- 150
- Category
- Article
- ISSN
- 0038-1098
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β¦ Synopsis
We have investigated the structural, magnetic, and electronic properties of SrRu 1-x Cr x O 3 , using firstprinciples density functional theory within the generalized gradient approximation (GGA) + U schemes. The entire series of SrRu 1-x Cr x O 3 (x = 0, 0.125, 0.25, 0.5) are stabilized in the perovskite structure which are in agreement with experimental findings. Our spin-polarized calculations give a half-metallic ground state for SrRuO 3 and a metallic ground state for x 0.25 regime. An insulator ground state has been found for x > 0.25 regime. The magnetic structures for x 0.125 are found to be the ferromagnetic state while the magnetic structure for x = 0.25 is the ferrimagnetic state where any Cr ion is coupled antiparallel to the Ru at the near sites. The magnetic structure for x = 0.5 is found to be the antiferromagnetic state. Low Cr-doped material (x < 0.25) involves the Cr 3+ in the ferromagnetic ordering and enhances the ordering temperature. With increasing x, the substitution of itinerant Ru ions by localized Cr ions enhances the p-d coupling between O and transition metal. It also strongly drives the system from the ferromagnetic metal to the antiferromagnetic insulator.
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