First-principles calculations of crystal structure, electronic structure and optical properties of RETaO4(RE= Y, La, Sm, Eu, Dy, Er)

2017 ◽  
Author(s):  
Zhuang Ma ◽  
Jiayi Zheng ◽  
Song Wang ◽  
Lihong Gao
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped

First-Principles Calculations of Electronic Structure and Optical Properties of c-HfO2

2008 ◽  
Vol 28 (11) ◽  
pp. 2191-2194
Author(s):  
冯丽萍 Feng Liping ◽  
刘正堂 Liu Zhengtang ◽  
许冰 Xu Bing
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations

First Principles Calculations of Electronic Structure and Optical Properties of Cu-Doped SnS2

2013 ◽  
Vol 373-375 ◽  
pp. 1965-1969
Author(s):  
Kun Nan Qin ◽  
Ling Zhi Zhao ◽  
Yong Mei Liu ◽  
Fang Fang Li ◽  
Chao Yang Cui
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Optical Absorption Coefficient ◽  
Impurity Level ◽  
First Principles Calculations ◽  
Absorption Region ◽  
Functional Theory ◽  
The Density Functional Theory

The electronic structure and optical properties of Cu-doped SnS2with Sn-substituted content of 0, 12.5 and 37.5 at.% were successfully calculated by the first principles plane-wave pseudopotentials based on the density functional theory. It is found that the intermediate belts appear near the Fermi level and the energy band gap becomes narrower after the doping of the Cu atoms. The absorption peaks show a remarkable redshift and the absorption region broadens relatively after introducing acceptor impurity level. When Sn atoms of 37.5 at% were substituted by Cu, the optical absorption coefficient is significantly improved in the frequency range below 5.58 eV and over 8.13 eV.

Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations

2011 ◽  
Vol 216 ◽  
pp. 341-344 ◽  
Author(s):  
Qi Jun Liu ◽  
Zheng Tang Liu ◽  
Li Ping Feng
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Effective Masses ◽  
Indirect Band Gap ◽  
Calculated Equilibrium

Electronic structure, effective masses and optical properties of monoclinic HfO2were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattice parameters are in agreement with the previous works. From the band structure, the effective masses and optical properties are obtained. The calculated band structure shows that monoclinic HfO2has indirect band gap and all of the effective masses of electrons and holes are less than that of a free electron. The peaks position distributions of imaginary parts of the complex dielectric function have been explained according to the theory of crystal-field and molecular-orbital bonding.

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