Highly anisotropic layered selenophosphate AgSbP2Se6: The electronic structure and optical properties by experimental measurements and first-principles calculations

The electronic structure and optical properties of crystalline C 60 and their pressure dependence have been studied by first-principles local density calculations. It is shown that fcc C 60 has a low dielectric constant and an optical spectrum rich in structures. The spectrum shows five disconnected absorption bands in the 1.4 to 7.0 eV region with sharp structures in each band that can be attributed to critical point transitions. This is a manifestation of the localized molecular structure coupled with long range crystalline order unique to the C 60 crystal. At a sufficient high pressure, the structures in the optical spectrum start to merge due to the merging of the bands. These results are in good agreement with some recent experimental measurements.

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First‐Principles Calculations of Electronic Structure and Optical Properties of Si‐Doped and Vacancy β‐Ga 2 O 3

Crystal Research and Technology ◽

10.1002/crat.202100126 ◽

2021 ◽

pp. 2100126

Author(s):

Jifei Liu ◽

Shanshan Gao ◽

Weixue Li ◽

Jianfeng Dai ◽

Zhongqiang Suo ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Si Doped

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

Acta Optica Sinica ◽

10.3788/aos20082811.2191 ◽

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

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

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.373-375.1965 ◽

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.

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First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201505081 ◽

2015 ◽

Vol 31 (7) ◽

pp. 1302-1308 ◽

Cited By ~ 6

Author(s):

YUAN Jun-Hui ◽

◽

GAO Bo ◽

WANG Wen ◽

WANG Jia-Fu

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Doped Zno ◽

Co Doped

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Electronic Structure and Optical Properties of (SrTiO3)nSrO by First-Principles Calculations

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2016.6065 ◽

2016 ◽

Vol 13 (11) ◽

pp. 8939-8945

Author(s):

Shuili Zhang ◽

Fuchun Zhang ◽

Yanning Yang ◽

Hongwei Cui

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations

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

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.216.341 ◽

2011 ◽

Vol 216 ◽

pp. 341-344 ◽

Cited By ~ 2

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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