中国物理B ›› 2015, Vol. 24 ›› Issue (11): 117102-117102.doi: 10.1088/1674-1056/24/11/117102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Effects of IIIB transition metals on optoelectronic and magnetic properties of HoMnO3: A first principles study

H. A. Rahnamaye Aliabada, Battal G. Yalcinb   

  1. a Department of Physics, Hakim Sabzevari University, Sabzevar, Iran;
    b Department of Physics, Sakarya University, Serdivan, Sakarya, Turkey
  • 收稿日期:2015-05-08 修回日期:2015-07-10 出版日期:2015-11-05 发布日期:2015-11-05
  • 通讯作者: H. A. Rahnamaye Aliabad E-mail:Rahnama@hsu.ac.ir

Effects of IIIB transition metals on optoelectronic and magnetic properties of HoMnO3: A first principles study

H. A. Rahnamaye Aliabada, Battal G. Yalcinb   

  1. a Department of Physics, Hakim Sabzevari University, Sabzevar, Iran;
    b Department of Physics, Sakarya University, Serdivan, Sakarya, Turkey
  • Received:2015-05-08 Revised:2015-07-10 Online:2015-11-05 Published:2015-11-05
  • Contact: H. A. Rahnamaye Aliabad E-mail:Rahnama@hsu.ac.ir

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摘要： The optoelectronic and magnetic properties of pure HoMnO3 and Ho0.67T0.33MnO3 (T = La, Y) alloys in hexagonal phase are theoretically investigated by using the first-principles calculations. The investigations are performed by means of the density functional theory through using the spin polarized generalized gradient approximation plus the Hubbard potential (SPGGA+U, Ueff= 3 eV). The studied material HoMnO3 exhibits two indirect band gaps: 1.58 eV for the spin-up state and 0.72 eV for the spin-down state along the S-G direction within the SPGGA+U approximation. It is found that the band gap of pure HoMnO3 for the spin-up state increases with increasing La and Y dopants. The results show that all of the studied materials have semi-metallic behaviors for the spin-up state and semiconducting character for the spin-down state. The substitutions of La and Y for Ho in HoMnO3 cause the static dielectric constant (ε0) to increase in the x direction but to decrease in the z direction. The calculated optical conductivity spectrum of HoMnO3 in a low energy range is in good agreement with the recent experimental data.

关键词: optoelectronic and magnetic properties, HoMnO3, Hubbard potential

Abstract: The optoelectronic and magnetic properties of pure HoMnO3 and Ho0.67T0.33MnO3 (T = La, Y) alloys in hexagonal phase are theoretically investigated by using the first-principles calculations. The investigations are performed by means of the density functional theory through using the spin polarized generalized gradient approximation plus the Hubbard potential (SPGGA+U, Ueff= 3 eV). The studied material HoMnO3 exhibits two indirect band gaps: 1.58 eV for the spin-up state and 0.72 eV for the spin-down state along the S-G direction within the SPGGA+U approximation. It is found that the band gap of pure HoMnO3 for the spin-up state increases with increasing La and Y dopants. The results show that all of the studied materials have semi-metallic behaviors for the spin-up state and semiconducting character for the spin-down state. The substitutions of La and Y for Ho in HoMnO3 cause the static dielectric constant (ε0) to increase in the x direction but to decrease in the z direction. The calculated optical conductivity spectrum of HoMnO3 in a low energy range is in good agreement with the recent experimental data.

Key words: optoelectronic and magnetic properties, HoMnO3, Hubbard potential

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
75.25.-j (Spin arrangements in magnetically ordered materials (including neutron And spin-polarized electron studies, synchrotron-source x-ray scattering, etc.)) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))