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Chin. Phys. B, 2015, Vol. 24(11): 117102    DOI: 10.1088/1674-1056/24/11/117102
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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

H. A. Rahnamaye Aliabada, Battal G. Yalcinb
a Department of Physics, Hakim Sabzevari University, Sabzevar, Iran;
b Department of Physics, Sakarya University, Serdivan, Sakarya, Turkey
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.
Keywords:  optoelectronic and magnetic properties      HoMnO3      Hubbard potential  
Received:  08 May 2015      Revised:  10 July 2015      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  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))  
Corresponding Authors:  H. A. Rahnamaye Aliabad     E-mail:  Rahnama@hsu.ac.ir

Cite this article: 

H. A. Rahnamaye Aliabad, Battal G. Yalcin Effects of IIIB transition metals on optoelectronic and magnetic properties of HoMnO3: A first principles study 2015 Chin. Phys. B 24 117102

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