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

doi:10.1088/1674-1056/24/11/117102

Abstract The optoelectronic and magnetic properties of pure HoMnO₃ and Ho_0.67T_0.33MnO₃ (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, U_eff= 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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Effects of IIIB transition metals on optoelectronic and magnetic properties of HoMnO3: A first principles study

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