First-principle studies of the optoelectronic properties of ASnF3 (A = Na, K, Rb and Cs)

In this paper, we communicate a new type of Auger-free luminescence (AFL) compounds, alkali tin fluorides ASnF3 (A = Na, K, Rb and Cs). The luminescence in these compounds originates due to the electron transition from the top valence band (VB) of tin-[Formula: see text] orbital to the outermost core levels of halogen, i.e., halogen-[Formula: see text] orbital ([Formula: see text]-[Formula: see text] transitions). The AFL of these compounds is expected to be of L-type. Furthermore, the electronic band structures and optical properties such as dielectric functions, refractive index and energy loss function are also investigated using ab initio calculations.

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First principle investigations of the Pbnm phase BiFeO3, BiFe0.875Mn0.125O3 and Bi0.875X0.125Fe0.875Mn0.125O3 (XBFM) (X = Ce, Gd, Lu)

Modern Physics Letters B ◽

10.1142/s0217984917503043 ◽

2017 ◽

Vol 31 (32) ◽

pp. 1750304 ◽

Cited By ~ 3

Author(s):

Ren Zhang ◽

Yunhua Zhou ◽

Yiyi Zhu ◽

Yangyang Li ◽

Liang Chu ◽

...

Keyword(s):

Refractive Index ◽

Optical Properties ◽

Absorption Spectrum ◽

Loss Function ◽

Magnetic Moment ◽

First Principles ◽

Magnetic Moments ◽

First Principle ◽

Reflectivity Spectrum ◽

Densities Of States

The structural, magnetic, electronic and optical properties of Pbnm BiFeO[Formula: see text] (BFO), BiFe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (BFM), Bi[Formula: see text]X[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (XBFM) (X = Ce, Gd, Lu) have been investigated by the first principles within the PBE[Formula: see text]+[Formula: see text]U scheme. It is shown that the dopant Mn in the B sites and Ce (Gd, Lu) in the A sites improves the crystalline quality. The magnetic moments of Bi[Formula: see text]Ce[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (CBFM) and Bi[Formula: see text]Gd[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (GBFM) are 10 [Formula: see text] and 16 [Formula: see text] which mainly arises from the strongly localized unpaired 4f electrons of Ce and Gd, 3d electrons of Mn and Fe. While, as BFM, the magnetic moment of Bi[Formula: see text]Lu[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (LBFM) is 9 [Formula: see text] indicating no effect on the magnetization is made by Lu for its full 4f states. The densities of states of the five systems hint that CBFM is metallic and BFM, GBFM, LBFM are still semiconductors. The metallic properties of CBFM arise from the hybridization between Ce-4f and Mn-3d states which leads the Mn [Formula: see text] states to be split into [Formula: see text] and [Formula: see text] lowering the bottom of the conduction band to cross the Fermi level. Furthermore, we also study the optical properties of Pbnm BiFeO[Formula: see text] (BFO), BiFe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (BFM), Bi[Formula: see text]X[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (XBFM) (X = Ce, Gd, Lu). In this work, the optical properties including the absorption spectrum, loss function, refractive index and reflectivity spectrum are discussed in detail.

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

Physica Scripta ◽

10.1088/1402-4896/ac4b34 ◽

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.

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Optoelectronic and Magnetic Properties of Eu2Si5N8: An Ab-initio Study

Zeitschrift für Naturforschung A ◽

10.1515/zna-2015-0187 ◽

2015 ◽

Vol 70 (11) ◽

pp. 897-904

Author(s):

Sikander Azam ◽

Saleem Ayaz Khan ◽

R. Khenata ◽

G. Murtaza ◽

S. Bin Omran ◽

...

Keyword(s):

Refractive Index ◽

Optical Properties ◽

Energy Loss ◽

Loss Function ◽

Density Functional ◽

Energy Gap ◽

Optical Memory ◽

Inorganic Materials ◽

Coulomb Energy ◽

Energy Loss Function

AbstractEu2Si5N8 is considered the most important compound in the development of inorganic materials with high potential and performance. Therefore, the electronic, magnetic and optical properties of Eu2Si5N8 are investigated here using density functional theory. The electronic interactions are described within the generalised gradient approximation, GGA+U (where U is the Hubbard Coulomb energy term). The calculated energy gap was 3.5 eV for the investigated compound, resulting in a direct band gap semiconductor. The optical constants, including the dielectric function, refractive index, absorption coefficient, reflectivity, and energy loss function were calculated for radiation up to 14 eV. The optical properties demonstrate that the main differences in absorption, reflectivity, energy-loss function and refractive index occur in the infrared and visible regions for the spin-up and spin-down states, which makes this material an excellent candidate for optical memory devices.

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Electronic band structures and optical properties of atomically thin AuSe: first-principle calculations

Journal of Semiconductors ◽

10.1088/1674-4926/40/6/062004 ◽

2019 ◽

Vol 40 (6) ◽

pp. 062004 ◽

Cited By ~ 1

Author(s):

Pengxiang Bai ◽

Shiying Guo ◽

Shengli Zhang ◽

Hengze Qu ◽

Wenhan Zhou ◽

...

Keyword(s):

Optical Properties ◽

First Principle ◽

Band Structures ◽

Electronic Band ◽

First Principle Calculations ◽

Electronic Band Structures

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Electronic band structures of NdFe3(BO3)4 and NdGa3(BO3)4 crystals: ab initio calculations

Ferroelectrics ◽

10.1080/00150193.2021.1888219 ◽

2021 ◽

Vol 575 (1) ◽

pp. 11-17

Author(s):

S. Krylova ◽

I. Gudim ◽

A. Aleksandrovsky ◽

A. Vtyurin ◽

A. Krylov

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Band Structures ◽

Electronic Band ◽

Electronic Band Structures

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First principle calculations of electronic, band structural, and optical properties of BixSr1-xTiO3 perovskite

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.11.023 ◽

2019 ◽

Vol 127 ◽

pp. 107-114 ◽

Cited By ~ 6

Author(s):

Yuzhen Fang ◽

Xiangjin Kong ◽

Dongting Wang ◽

Junhai Liu ◽

Shouxin Cui

Keyword(s):

Optical Properties ◽

First Principle ◽

Structural And Optical Properties ◽

Electronic Band ◽

First Principle Calculations

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First-principles investigation of the electronic band structures and optical properties of quaternary ABaMQ4 (A = Rb, Cs; M = P, V; and Q = S) metal chalcogenides

International Journal of Modern Physics B ◽

10.1142/s021797921850337x ◽

2018 ◽

Vol 32 (30) ◽

pp. 1850337

Author(s):

Shahid Ullah ◽

Hayat Ullah ◽

Abdullah Yar ◽

Sikander Azam ◽

A. Laref

Keyword(s):

Optical Properties ◽

First Principles ◽

Density Functional ◽

Correlation Energy ◽

Electronic Charge ◽

Electromagnetic Spectrum ◽

Metal Chalcogenides ◽

Electronic Band ◽

Charge Densities ◽

Electronic Band Structures

In this paper, we study the optoelectronic properties of quaternary metal chalcogenide semiconductor ABaMQ4 (A = Rb, Cs; M = P, V; and Q = S) compounds using state-of-the-art density functional theory (DFT) with TB-mBJ approximation for the treatment of exchange-correlation energy. In particular, the electronic and optical properties of the relaxed geometries of these compounds are investigated. Our first-principles ab-initio calculations show that the CsBaPS4 and RbBaPS4 compounds have direct bandgaps whereas the CsBaVS4 compound exhibits indirect bandgap nature. Importantly, the theoretically calculated values of the bandgaps of the compounds are consistent with experiment. Furthermore, our analysis of the electronic charge densities of these compounds indicates that the above quaternary chalcogenides have mixed covalent and ionic bonding characters. The effective masses of these compounds are also calculated which provide very useful information about the band structure and transport characteristics of the investigated compounds. Similarly, high absorptivity in the visible and ultraviolet regions of the electromagnetic spectrum possibly predicts and indicates the importance of these materials for potential optoelectronic applications in this range.

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

Materials Science-Poland ◽

10.1515/msp-2015-0015 ◽

2015 ◽

Vol 33 (1) ◽

pp. 169-174 ◽

Cited By ~ 4

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.

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Electronic and optical properties of GaN under pressure: DFT calculations

International Journal of Modern Physics B ◽

10.1142/s0217979217502617 ◽

2017 ◽

Vol 31 (32) ◽

pp. 1750261 ◽

Cited By ~ 1

Author(s):

Sahar Javaheri ◽

Arash Boochani ◽

Manuchehr Babaeipour ◽

Sirvan Naderi

Keyword(s):

Optical Properties ◽

Electronic Properties ◽

Dielectric Function ◽

Loss Function ◽

Density Functional ◽

Electron Transition ◽

First Principles Calculation ◽

Main Peak ◽

Electron Transitions ◽

Function Loss

Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

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