Density functional theory study of aluminium and chromium doped Yttrium ion garnet

作者：Tan, Shijie; Dai, Bo^*; Chen, Jinsong; Yang, Lu; Wang, Zhiguo

来源：Materials Research Express, 2019, 6(3): 036105.

DOI：10.1088/2053-1591/aaf5aa

• Y3Fe5O12 (YIG)
• magnetic moment
• doping
• density functional theory

Density functional theory has been performed to investigate the atomic structure, electronic and magnetic properties of Al3+, Cr3+ and Al3+ -Cr3+ co-doped cubic Y3Fe5O12 (YIG) garnet crystal. Results show that Al(3+)and Cr3+ ions are energetically substitution of Fe3+ ions at the tetrahedral and octahedral sites in YIG, respectively. The doping concentration do not affect the preferential site occupancy for separate individual substitution. The magnetic moment increases and decreases for the single Cr and Al element doping, respectively. The magnetic moment and lattice constant decreases with the increase of Al-Cr concentrations. The magnetic moment decrease from 5.0 to 3.875 mu B linearly with x increases from 0 to 0.4 in Y3AlxCrxFe5-xO12. These results indicate that doping can be adopted for the modification of magnetic properties of YIG.

• 出版日期2019-3
• 单位中国电子科技集团公司第九研究所; 西南科技大学; 电子科技大学