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Magnetic moment and magnetic anisotropy of Ge3Mn5 thinfilms on Ge(111) substrate: A density functional study.
Yuan, H K; Cui, H; Liu, B; Tian, C L; Wang, J Z; Kuang, A L; Chen, H.
Afiliação
  • Yuan HK; School of Physical Science and Technology, Southwest University, Chongqing 400715, People's Republic of China.
  • Cui H; School of Mechanical Engineering, Shaanxi University of Technology, Shanxi 723001, People's Republic of China.
  • Liu B; School of Physical Science and Technology, Southwest University, Chongqing 400715, People's Republic of China.
  • Tian CL; School of Physical Science and Technology, Southwest University, Chongqing 400715, People's Republic of China.
  • Wang JZ; School of Physical Science and Technology, Southwest University, Chongqing 400715, People's Republic of China.
  • Kuang AL; School of Physical Science and Technology, Southwest University, Chongqing 400715, People's Republic of China.
  • Chen H; School of Physical Science and Technology, Southwest University, Chongqing 400715, People's Republic of China.
J Chem Phys ; 148(7): 074701, 2018 Feb 21.
Article em En | MEDLINE | ID: mdl-29471644
Magnetism and magnetic anisotropy energy (MAE) of the Ge3Mn5 bulk, free-standing surface, and Ge3Mn5(001)|Ge(111) thinfilms and superlattice have been systemically investigated by using the relativistic first-principles electronic structure calculations. For Ge3Mn5 adlayers on Ge(111) substrates within Mn1 termination, the direction of magnetization undergoes a transition from in-plane at 1 monolayer (ML) thickness (MAE = -0.50 meV/ML) to out-of-plane beginning at 3 ML thickness (nearly invariant MAE = 0.16 meV/ML). The surficial/interfacial MAE is extracted to be 1.23/-0.54 meV for Mn1-termination; the corresponding value is 0.19/1.03 meV for Mn2/Ge-termination; the interior MAE is averaged to be 0.09 meV per ML. For various Ge3Mn5 systems, the in-plane lattice expansion and/or interlayer distance contraction would enhance the out-of-plane MAE. Our theoretical magnetic moments and MAEs fit well with the experimental measurements. Finally, the origination of MAE is elucidated under the framework of second-order perturbation with the electronic structure analyses.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article