First Principles Study on the Electronic Structure and Optical Properties of La Doped YB6 Crystals

Received 03 January 2020; accepted 17 June 2020 We have investigated the optical properties of La (0, 0.125, 0.250) doped YB6 by means of first-principles calculations within the framework of density functional theory. It was found that electronic and optical properties of YB6 crystals varied remarkably when Y atoms were replaced with La atoms. Furthermore, with increasing content of La in YB6 crystals from 12.5 % to 25 % reflectivity and absorption coefficient of near infrared light decreased obviously, while the transmittance was enhanced.

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First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

MRS Proceedings ◽

10.1557/proc-1200-g04-04 ◽

2009 ◽

Vol 1200 ◽

Cited By ~ 1

Author(s):

Markus E. Gruner

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys ◽

Functional Theory ◽

Lennard Jones ◽

Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

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Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01359k ◽

2017 ◽

Vol 19 (23) ◽

pp. 15021-15029 ◽

Cited By ~ 7

Author(s):

Yusheng Wang ◽

Nahong Song ◽

Min Jia ◽

Dapeng Yang ◽

Chikowore Panashe ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

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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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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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First-principles study of Ga-vacancy induced magnetism in β-Ga2O3

Physical Chemistry Chemical Physics ◽

10.1039/c7cp03675b ◽

2017 ◽

Vol 19 (42) ◽

pp. 28928-28935 ◽

Cited By ~ 4

Author(s):

Ya Yang ◽

Jihua Zhang ◽

Shunbo Hu ◽

Yabei Wu ◽

Jincang Zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Cation Vacancies ◽

First Principles Study

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga2O3 in the presence of cation vacancies.

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Effects of rare earth adsorption on electronic structure and optical properties in β-Si3N4 ceramics from first principles

RSC Advances ◽

10.1039/c4ra04649h ◽

2014 ◽

Vol 4 (96) ◽

pp. 53570-53574 ◽

Cited By ~ 3

Author(s):

Yin Wei ◽

Hongjie Wang ◽

Xuefeng Lu ◽

Jiangbo Wen ◽

Min Niu ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Rare Earth ◽

Silicon Nitride ◽

Rare Earths ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Si3n4 Ceramics

Electronic structure and optical properties of silicon nitride adsorbed by rare earths are explored by density functional theory.

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Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽

10.1039/c7ra08777b ◽

2017 ◽

Vol 7 (83) ◽

pp. 52449-52455 ◽

Cited By ~ 6

Author(s):

Qiang Zhao ◽

Zheng Zhang ◽

Xiaoping Ouyang

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Calculation Method ◽

Density Functional ◽

First Principles Calculation ◽

Functional Theory ◽

First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

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Electronic and optical properties of Janus ZrSSe by density functional theory

RSC Advances ◽

10.1039/c9ra08605f ◽

2019 ◽

Vol 9 (70) ◽

pp. 41058-41065 ◽

Cited By ~ 15

Author(s):

Tuan V. Vu ◽

Hien D. Tong ◽

Duy Phu Tran ◽

Nguyen T. T. Binh ◽

Chuong V. Nguyen ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Optical Properties

In the present work, we investigate systematically the electronic and optical properties of Janus ZrSSe using first-principles calculations.

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Optical properties of Yb-doped LaB6 from first-principles calculation

Modern Physics Letters B ◽

10.1142/s0217984916500913 ◽

2016 ◽

Vol 30 (07) ◽

pp. 1650091 ◽

Cited By ~ 4

Author(s):

Luomeng Chao ◽

Lihong Bao ◽

Wei Wei ◽

O. Tegus

Keyword(s):

Optical Properties ◽

First Principles ◽

Density Functional ◽

Near Infrared ◽

Infrared Region ◽

Transmission Peak ◽

First Principles Calculation ◽

First Principles Calculations ◽

Plasmon Energy ◽

Functional Theory

The optical properties of Yb-doped LaB6 have been investigated by first-principles calculations within the framework of density functional theory. The results show that the Yb [Formula: see text] states at near Fermi surface affect their optical properties and the Yb-doping leads to a reduction of the plasmon energy of LaB6, i.e. a redshift of the position of transmission peak in the visible-near infrared region. This study offers a theoretical prediction for the design and application of Yb-doped LaB6 as an optoelectronic material.

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