Electronic properties and geometric structures of Li4H and Li9H from optical absorption spectra

1995 ◽  
Vol 102 (7) ◽  
pp. 2727-2736 ◽  
Author(s):  
B. Vezin ◽  
Ph. Dugourd ◽  
C. Bordas ◽  
D. Rayane ◽  
M. Broyer ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Optical Absorption Spectra ◽  
Geometric Structures

scholarly journals Photoelectrochemistry of Ferrites: Theoretical Predictions vs. Experimental Results

2020 ◽  
Vol 234 (4) ◽  
pp. 719-776 ◽  
Author(s):  
Anna C. Ulpe ◽  
Katharina C.L. Bauerfeind ◽  
Luis I. Granone ◽  
Arsou Arimi ◽  
Lena Megatif ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Raman Spectra ◽  
First Principles ◽  
Experimental Results ◽  
Atomic Scale ◽  
Optical Absorption Spectra ◽  
Photoelectrochemical Activity

AbstractThis paper gives an overview about recent theoretical and experimental work on electronic and optical properties of spinel ferrites MFe2O4. These compounds have come into focus of research due to their possible application as photocatalyst material for photoelectrochemical water splitting. The theoretical background of state-of-the-art quantum-chemical approaches applied for predicting electronic and optical band gaps, absolute band positions, optical absorption spectra, dielectric functions and Raman spectra, is briefly reviewed. Recent applications of first-principles methods on magnetic and electronic properties of ferrites with M = Mg and the first row of subgroup elements Sc to Zn are presented, where it is shown that the fundamental band gap is strongly dependent on the spin state and the degree of inversion of the spinel structure. The observed variation of electronic properties may serve as an explanation for the large scattering of experimental results. The exchange of M and Fe cations has also a pronounced effect on the Raman spectra of ferrites, which is analyzed at atomic scale from first principles. Calculated optical absorption spectra of ferrites are compared to experimental spectra. The electronic nature of the first excitations and the role of oxygen vacancies are discussed. For the calculation of absolute band positions, which have a significant impact on the photoelectrochemical activity of the ferrites, models of the most stable ferrite surfaces are developed that take into account their polar nature and the interaction with the solvent. Theoretically predicted valence and conduction band edges are compared to results from electrochemical measurements. The role of cation exchange on the surface electronic structure is investigated both theoretically and experimentally.

scholarly journals Fast optical absorption spectra calculations for periodic solid state systems

2020 ◽  
Vol 15 (1) ◽  
pp. 89-113
Author(s):  
Felix Henneke ◽  
Lin Lin ◽  
Christian Vorwerk ◽  
Claudia Draxl ◽  
Rupert Klein ◽  
...  
Keyword(s):  
Solid State ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Optical Absorption Spectra

NIR and Upconversion Luminescence Properties of Nd3+ Doped in Gd2O3-CaO-SiO2-B2O3 Glass System

2014 ◽  
Vol 548-549 ◽  
pp. 124-128 ◽  
Author(s):  
S. Insiripong ◽  
S. Kaewjeang ◽  
U. Maghanemi ◽  
H.J. Kim ◽  
N. Chanthima ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Upconversion Luminescence ◽  
Emission Spectra ◽  
Concentration Quenching ◽  
Luminescence Spectra ◽  
Optical Absorption Spectra ◽  
Glass Matrices ◽  
Nir Luminescence

In this work, properties of Nd3+ in Gd2O3-CaO-SiO2-B2O3 glass systems with composition 25Gd2O3-10CaO-10SiO2-(55-x)B2O3-xNd2O3 where x = 0.0, 0.5, 1.0, 1.5, 2.0 and 2.5 mol% were investigated. The optical absorption spectra show peaks at 4F3/2 (877 nm) , 4F5/2+2H9/2 (802 nm), 4F7/2+4S3/2 (743 nm), 4F9/2 (682 nm), 2H11/2 (627 nm), 2G7/2 +4G5/2 (582 nm), 4G7/2 +2K13/2 (527 nm), 4G11/2 (481 nm), 2P1/2 (427 nm) and 2L15/2 + 4D1/2 + 1I11/2+ 4D5/2+ 4D3/2 (355 nm) reflecting the Nd3+ ions in glass matrices. The densities were increased with increasing of Nd2O3 concentration. This indicates the increase of the molecular weight by the replacement of B2O3 with a heavier Nd2O3 oxide in the glass. The upconversion luminescence spectra show bands at 393 nm for all Nd2O3 concentration and the strongest intensity from 2.5 % mol of Nd2O3 was obtained. For NIR luminescence, the intensity of Nd3+ emission spectra increases with increasing concentrations of Nd3+ up to 1.5 mol% and beyond 1.5 mol% the concentration quenching is observed.

OPTICAL ABSORPTION SPECTRA OF ARSENIC AND PHOSPHORUS IN SILICON

1962 ◽  
Vol 40 (10) ◽  
pp. 1480-1489 ◽  
Author(s):  
J. W. Bichard ◽  
J. C. Giles
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Excited States ◽  
Ground State ◽  
Absorption Lines ◽  
Full Width ◽  
Optical Absorption Spectra ◽  
Phosphorus Impurity ◽  
Line Widths ◽  
Phosphorus In Silicon

The optical absorption spectra of arsenic and phosphorus donor impurities in silicon have been studied under conditions of improved resolution. Absorption lines due to transitions from the impurity ground state to the excited states 2p0, 2p±, 3p0, 3p±, 4p0, 4 p±, and 5p0, and 5p± have been observed at 4.2° K. The relative intensities of some of these absorption lines are compared with existing experimental and theoretical estimates. The contribution of instrumental broadening to the observed line widths is assessed and natural line widths are estimated. The estimates indicate values for the natural line widths which are much less than those previously reported. For phosphorus impurity, the natural line widths are estimated to be less than 0.08 × 10−3 electron volts full width at half-maximum. The possibility of concentration broadening is discussed in connection with the arsenic data.

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