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

RSC Advances ◽  
2014 ◽  
Vol 4 (96) ◽  
pp. 53570-53574 ◽  
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.

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

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
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.

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

2021 ◽  
pp. X
Author(s):  
Hongbo TANG ◽  
Qiuyue LI ◽  
Jian ZHOU ◽  
Lihua XIAO ◽  
Ping PENG
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Near Infrared ◽  
Infrared Light ◽  
First Principles Calculations ◽  
Functional Theory ◽  
La Doped

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.

First-Principles Study of Electronic Structure, Optical Properties and LO-TO Splitting of GaP

2018 ◽  
Vol 787 ◽  
pp. 9-15
Author(s):  
Xian Bin Zhang ◽  
Wen Jie Wu ◽  
Ning Kang Deng ◽  
Xu Yan Wei ◽  
Guan Qi Wang
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Effective Charge ◽  
Density Functional ◽  
Optical Frequency ◽  
Generalized Gradients ◽  
Functional Theory

The electronic structure and optical properties of GaP were calculated using generalized gradients in density functional theory. The Bonn effective charge, optical frequency dielectric constant and the LO-TO splitting value were calculated by density functional theory perturbation method.

scholarly journals Electronic structure, magnetism and optical properties of orthorhombic GdFeO3 from first principles

RSC Advances ◽  
2017 ◽  
Vol 7 (7) ◽  
pp. 4054-4061 ◽  
Author(s):  
Xu-Hui Zhu ◽  
Xiang-Bo Xiao ◽  
Xiang-Rong Chen ◽  
Bang-Gui Liu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The electronic structure, magnetism and optical properties of orthorhombic GdFeO3 are investigated in terms of density-functional-theory calculations..

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

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

2009 ◽  
Vol 1200 ◽  
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.

First-principles insights into ammonia decomposition on MoN (0001) surface

2021 ◽  
Author(s):  
kun yuan ◽  
pengju hao ◽  
Xiaolin Li ◽  
Yang Zhou ◽  
jiangbo zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Surface Energy ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Slab Model ◽  
Ammonia Adsorption ◽  
Functional Theory ◽  
Dehydrogenation Mechanism

Density functional theory (DFT) and periodic slab model were used to study the geometric structure, electronic structure and dehydrogenation mechanism of ammonia adsorption on MoN (0001) surface. The surface energy...

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

2017 ◽  
Vol 19 (23) ◽  
pp. 15021-15029 ◽  
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).

Sign in / Sign up

Export Citation Format

Share Document