@article{27574,
  author = {Lei Bi and Alexander R Taussig and Hyun-Suk Kim and Lei Wang and Gerald F Dionne and D Bono and Kristin A Persson and Gerbrand Ceder and Caroline A Ross},
  title = {Structural, magnetic, and optical properties of BiFeO<sub>3</sub> and Bi<sub>2</sub>FeMnO<sub>6</sub> epitaxial thin films: An experimental and first-principles study},
  abstract = {<p>BiFeO<sub>3</sub> and Bi<sub>2</sub>FeMnO<sub>6</sub> films were epitaxially grown on SrTiO<sub>3</sub> (001) substrates by pulsed-laser deposition, and their structural, magnetic, magneto-optical and optical properties were measured. In Bi<sub>2</sub>FeMnO<sub>6</sub>, Fe is mainly present in the 3+ valence state, while Mn shows multivalence states. Bi<sub>2</sub>FeMnO<sub>6</sub> exhibits low magnetization at room temperature and at 5 K indicating there is no significant <em>B</em>-site ordering. The BiFeO<sub>3</sub> film shows high optical transparency, while Bi<sub>2</sub>FeMnO<sub>6</sub> shows high absorption loss in the infrared. Density-functional theory modeling of BiFeO<sub>3</sub>, BiMnO<sub>3</sub> and Bi<sub>2</sub>FeMnO<sub>6</sub> was carried out by applying the generalized gradient approximation (GGA) and GGA + <em>U</em> methods. The formation enthalpy of ordered Bi<sub>2</sub>FeMnO<sub>6</sub> is positive for several crystal symmetries and for ferromagnetic (FM) or antiferromagnetic (AFM) spin structures at 0 K temperature, indicating <sub>B</sub>-site ordering is not favored. The electronic structure calculations are consistent with the electronic and optical properties of these films.</p>},
  year = {2008},
  journal = {Physical Review B},
  volume = {78},
  number = {10},
  pages = {104106},
  month = {09/2008},
  doi = {10.1103/PhysRevB.78.104106},
  language = {eng},
}