@Article{cmc.2014.039.073,
AUTHOR = {Jingguo Yan, Xudong Wang, Man Yao, Ning Hu},
TITLE = {Electronic Structure and Magnetic Properties of New Rare-earth Half-metallic Materials AcFe<sub>2</sub>O<sub>4</sub> and ThFe<sub>2</sub>O<sub>4</sub>: Ab Initio Investigation},
JOURNAL = {Computers, Materials \& Continua},
VOLUME = {39},
YEAR = {2014},
NUMBER = {1},
PAGES = {73--84},
URL = {http://www.techscience.com/cmc/v39n1/22719},
ISSN = {1546-2226},
ABSTRACT = {Electronic structure and magnetism of the rare-earth metals Ac and Th doped Fe<sub>3</sub>O<sub>4</sub> Fe<sub>1-x</sub>Re<sub>x</sub>Fe<sub>2-y</sub>Re<sub>y</sub>O<sub>4</sub>(Re=Ac, Th; x=0, 0.5, 1; y=0, 0.5, 1.0, 1.5, 2.0) are investigated by first-principle calculations. AcFe<sub>2</sub>O<sub>4</sub>, FeAc<sub>2</sub>O<sub>4</sub> and ThFe<sub>2</sub>O<sub>4</sub> are found to be II B-type half-metals. The large bonding-antibonding splitting is believed to be the origin of the gap for AcFe<sub>2</sub>O<sub>4</sub>, FeAc<sub>2</sub>O<sub>4</sub> and ThFe<sub>2</sub>O<sub>4</sub>, resulting in a net magnetic moment of 9.0<i>μ</i><i><sub>B</sub></i>, 4.0<i>μ</i><i><sub>B</sub></i> and 8.1<i>μ</i><i><sub>B</sub></i>, respectively, compared with 4.0<i>μ</i><i><sub>B</sub></i> of Fe<sub>3</sub>O<sub>4</sub>. Also, the conductance of AcFe<sub>2</sub>O<sub>4</sub> and ThFe<sub>2</sub>O<sub>4</sub> are both slightly larger than that of Fe3O4. It can be predicted that the new rare-earth half-metals AcFe<sub>2</sub>O<sub>4</sub> and ThFe<sub>2</sub>O<sub>4</sub> have wider application ground in spin electronic devices due to their larger magnetoresistance and higher conductivity than that of Fe<sub>3</sub>O<sub>4</sub>. The half-metallic feature can be maintained up to the lattice contraction of 8%, 3% and 4% for Fe<sub>3</sub>O<sub>4</sub>, AcFe<sub>2</sub>O<sub>4</sub> and ThFe<sub>2</sub>O<sub>4</sub>, respectively.},
DOI = {10.3970/cmc.2014.039.073}
}