CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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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.
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Received: 08 May 2015
Revised: 10 July 2015
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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75.25.-j
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(Spin arrangements in magnetically ordered materials (including neutron And spin-polarized electron studies, synchrotron-source x-ray scattering, etc.))
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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Corresponding Authors:
H. A. Rahnamaye Aliabad
E-mail: Rahnama@hsu.ac.ir
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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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