Optical Properties of Mg(OH)2 Using First-Principles Method

2011 ◽  
Vol 412 ◽  
pp. 427-431 ◽  
Author(s):  
Qing Li Ren ◽  
Qiang Luo ◽  
Yan Hong Hou
Keyword(s):  
Optical Properties ◽  
Absorption Coefficient ◽  
Energy Loss ◽  
First Principles ◽  
Crystalline Powder ◽  
Static State ◽  
Value Range ◽  
Powder Samples ◽  
Peak Value ◽  
First Principles Method

The optical properties of the Mg (OH)2 crystalline powder samples, which were prepared by us, were investigated by first-principles method. The calculated results show that the static state dielectric function ε1(0) for Mg (OH)2 is 2.8673. The peak value range for the Mg (OH)2 absorption coefficient is mainly in the energy range from 45.521 eV to 66.0213 eV. Moreover, absorption coefficient researches its maximum, which is 1490460cm-1, at the energy of 63.7988eV. Besides, when energy is greater than 66.3901eV, the reflectivity rate is one. And the average static state refractive rate n (0) for Mg (OH)2 is 1.6292. While the maximum peak of energy loss function for Mg (OH)2 is in 20.4755eV.

Thermal Properties of Magnesium Hydroxide Using First-Principles Method

2012 ◽  
Vol 512-515 ◽  
pp. 609-612
Author(s):  
Qing Li Ren ◽  
Qiang Luo
Keyword(s):  
Thermal Properties ◽  
High Temperature ◽  
Debye Temperature ◽  
Magnesium Hydroxide ◽  
First Principles ◽  
Crystalline Powder ◽  
Powder Samples ◽  
Lattice Wave ◽  
Acoustic Lattice ◽  
First Principles Method

The thermal properties of the magnesium hydroxide crystalline powder samples, which were prepared by us, were investigated by first-principles method. The calculated results show that the forbidden band of phonon appears in both 14～19 THz and 33～102 THz. There are 3 acoustic lattice wave branches and 12 optical ones, where two horizontal acoustic branches are degeneracy and two horizontal optical ones are degeneracyhe. Moreover, The constant-volume specific heat quickly increases at low temperature; but it tends to be flat at high temperature. Besides, the Debye temperature quickly increases to 483K from temperature 0K to 10K; but from temperature 100K to 1000K, it is linear with temperature approximately, whose increasing rate is about 1.333; at temperature of 1000K, the Debye temperature is 1930K, reaching its maximum.

scholarly journals First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases

2015 ◽  
Vol 33 (1) ◽  
pp. 169-174 ◽  
Author(s):  
Shen Tao ◽  
Hu Chao ◽  
Dai Hailong ◽  
Yang Wenlong ◽  
Liu Hongchen ◽  
...  
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Energy Loss ◽  
First Principles ◽  
Structural Parameters ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Band ◽  
Experimental Values

AbstractFirst principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.

Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method

2019 ◽  
Vol 170 ◽  
pp. 109172 ◽  
Author(s):  
Xuefeng Lu ◽  
Tingting Zhao ◽  
Qingfeng Lei ◽  
Xiaobin Yan ◽  
Junqiang Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Co Doping ◽  
First Principles Method

Study of Electronic and Optical Properties of PbS

2012 ◽  
Vol 476-478 ◽  
pp. 1154-1158
Author(s):  
Jin Ju Du ◽  
Wei Li
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Absorption Coefficient ◽  
First Principles ◽  
Narrow Band ◽  
Energy Band Structure ◽  
First Principles Calculations ◽  
Density Of State ◽  
Reflectivity Spectrum ◽  
Electronic And Optical Properties

The electronic and optical properties of the lead sulfide are studied using first-principles calculations. The energy band structure and density of state of PbS are calculated. The results suggest that PbS exhibit a narrow band gap. The Mulliken analysis shows that the Pb-S bond is ionic. The dielectric function, absorption coefficient, reflectivity spectrum, refractive index and extinction coefficient are calculated for radiation up to 35eV. We have show that S (3p) electrons states and Pb (6p) electrons states play an important role in these transitions.

scholarly journals First Principles Study on Electronic Structure and Optical Properties of PMMA Doped InSb–Mn Alloy Polymer Matrix Composite

2022 ◽  
Vol 2022 ◽  
pp. 1-6
Author(s):  
Dhanabalakrishnan Kovilpalayam Palaniswamy ◽  
Pandiyan Arumugan ◽  
Ravindiran Munusami ◽  
A Chinnasamy ◽  
S. Madhu ◽  
...  
Keyword(s):  
Thin Film ◽  
Optical Properties ◽  
Electronic Structure ◽  
Absorption Coefficient ◽  
Band Gap ◽  
Optical Conductivity ◽  
First Principles ◽  
Dft Method ◽  
Optical Absorption Coefficient ◽  
Group Iii

InSb the group III-V semiconductor with narrow band gap is combined with Mn in various concentrations and that InSb–Mn alloy is doped with poly methyl methacrylate (PMMA). The optical properties and electronic structure of ternary InSb–Mn alloy with PMMA are investigated by first principles calculations using the DFT method. Varying Mn concentrations play an important role in the improvement of the absorption coefficient and optical conductivity. It is observed that the band gap of InSb–Mn: PMMA decreases monotonously with the increase in Mn concentration. Optical properties of InSb–Mn: PMMA, such as the optical absorption coefficient and optical conductivity, are greater than those of pure InSb. InSb–Mn: PMMA alloy is doped with PMMA polymer in order to make a thin film as PMMA is a transparent thermoplastic polymer. These results suggest a promising application of InSb–Mn: PMMA thin film in optoelectronics when the InSb doping is 24% with improved conductivity when compared with other doping ratios. This states the optimum doping ratio and the major finding in the carried out research based on modelling and simulation.

An ab-initio study of electronic and optical properties of RhXO3 (X = Ga, Ag) perovskites

2022 ◽  
Author(s):  
Syed Awais Rouf ◽  
Muhammad Iqbal Hussain ◽  
Umair Mumtaz ◽  
Hafiz Tariq Masood ◽  
Hind Albalawi ◽  
...  
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Absorption Coefficient ◽  
Energy Loss ◽  
Ab Initio ◽  
Loss Function ◽  
Extinction Coefficient ◽  
Ab Initio Study ◽  
Band Formation ◽  
Optical Behavior

Abstract The ab-initio computations were performed to study the electronic and optoelectronic properties of RhXO3 (X = Ga, Ag) using WIEN2k code. The RhGaO3 has band gap of 2.29 eV, and the behavior of RhAgO3 metallic. The sub-TDOS of the studied materials revealed that rhodium and oxygen atoms have significant contributions in the valence band and conduction band formation of both materials. The silver cation is responsible for the reasonable peaks appearing at the Fermi level of RhAgO3, which demonstrated the conducting nature of RhAgO3. The dielectric functions, optical conductivity, energy loss function, absorption coefficient, refractive index, extinction coefficient, and reflectivity are computed for these materials to understand the optical behavior of the studied materials. The analysis of optical properties ensure the RhGaO3 is a promising material for optoelectronics while RhAgO3 has metallic nature.

Structural, electronic and optical properties of a hybrid triazine-based graphitic carbon nitride and graphene nanocomposite

2015 ◽  
Vol 17 (36) ◽  
pp. 23613-23618 ◽  
Author(s):  
Jie Cui ◽  
Shuhua Liang ◽  
Xianhui Wang ◽  
Jian-Min Zhang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Interfacial Effect ◽  
Electronic And Optical Properties ◽  
Graphene Nanocomposite ◽  
First Principles Method

The interfacial effect on the structural, electronic and optical properties of a hybrid triazine-based graphitic carbon nitride and graphene nanocomposite is calculated using the first-principles method.

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