Electronic structures and optical properties of HfO2-TiO2 alloys studied by first-principles GGA+ U approach

doi:10.1088/1674-1056/27/2/027101

Abstract The phase diagram of HfO₂-TiO₂ system shows that when Ti content is less than 33.0 mol%, HfO₂-TiO₂ system is monoclinic; when Ti content increases from 33.0 mol% to 52.0 mol%, it is orthorhombic; when Ti content reaches more than 52.0 mol%, it presents rutile phase. So, we choose the three phases of HfO₂-TiO₂ alloys with different Ti content values. The electronic structures and optical properties of monoclinic, orthorhombic and rutile phases of HfO₂-TiO₂ alloys are obtained by the first-principles generalized gradient approximation (GGA)+U approach, and the effects of Ti content and crystal structure on the electronic structures and optical properties of HfO₂-TiO₂ alloys are investigated. By introducing the Coulomb interactions of 5d orbitals on Hf atom (U₁^d), those of 3d orbitals on Ti atom (U₂^d), and those of 2p orbitals on O atom (U^p) simultaneously, we can improve the calculation values of the band gaps, where U₁^d, U₂^d, and Up values are 8.0 eV, 7.0 eV, and 6.0 eV for both the monoclinic phase and orthorhombic phase, and 8.0 eV, 7.0 eV, and 3.5 eV for the rutile phase. The electronic structures and optical properties of the HfO₂-TiO₂ alloys calculated by GGA+U₁^d (U₁^d=8.0 eV)+U₂^d (U₂^d=7.0 eV)+U^p (U^p=6.0 eV or 3.5 eV) are compared with available experimental results.

Keywords: HfO₂-TiO₂ alloys GGA+U electronic structure optical properties

Received: 29 August 2017
Revised: 05 November 2017
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	78.20.Fm	(Birefringence)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11672087, 11502058, and 11402252).

Corresponding Authors: Jin-Ping Li
E-mail: lijinping@hit.edu.cn

About author: 71.15.-m; 71.15.Mb; 78.20.Ci; 78.20.Fm

Cite this article:

Jin-Ping Li(李金平), Song-He Meng(孟松鹤), Cheng Yang(杨程), Han-Tao Lu(陆汉涛), Takami Tohyama(遠山貴巳) Electronic structures and optical properties of HfO₂-TiO₂ alloys studied by first-principles GGA+ U approach 2018 Chin. Phys. B 27 027101

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Electronic structures and optical properties of HfO2-TiO2 alloys studied by first-principles GGA+ U approach

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Electronic structures and optical properties of HfO₂-TiO₂ alloys studied by first-principles GGA+ U approach