scholarly journals Vibrational Properties of the Organic–Inorganic Halide Perovskite CH3NH3PbI3from Theory and Experiment: Factor Group Analysis, First-Principles Calculations, and Low-Temperature Infrared Spectra

2015 ◽  
Vol 119 (46) ◽  
pp. 25703-25718 ◽  
Author(s):  
Miguel A. Pérez-Osorio ◽  
Rebecca L. Milot ◽  
Marina R. Filip ◽  
Jay B. Patel ◽  
Laura M. Herz ◽  
...  
Keyword(s):  
Low Temperature ◽  
Infrared Spectra ◽  
First Principles ◽  
Group Analysis ◽  
Factor Group ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Factor Group Analysis ◽  
Halide Perovskite ◽  
Theory And Experiment

Die Schwingungsspektren von MoO3, WO2Cl2 und WO3 im festen Zustand /Solid State Vibrational Spectra of MoO3, WO2Cl2 and WO3

1969 ◽  
Vol 24 (9) ◽  
pp. 1095-1100 ◽  
Author(s):  
R. Mattes ◽  
F. Schröder
Keyword(s):  
Solid State ◽  
Coordination Number ◽  
Metal Atom ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Group Analysis ◽  
Factor Group ◽  
Factor Group Analysis

The Raman and infrared spectra of MoO3, WO2Cl2 and WO3 have been measured. The application of the method of factor group analysis leads to the assignment of the observed frequencies to terminal or bridging metal-oxygen bonds. The observed frequencies depend on the length or type (terminal or bridging) of a bond and on the coordination number of the metal atom.

scholarly journals Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions

2019 ◽  
Vol 33 (31) ◽  
pp. 1950386
Author(s):  
Vladimir Saleev ◽  
Alexandra Shipilova
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
Disordered Systems ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Bulk Properties ◽  
The Density Functional Theory ◽  
Halide Perovskite ◽  
Lead Halide

The first-principles calculations of band gaps and bulk moduli of cesium lead halide perovskite solid solutions, [Formula: see text] and [Formula: see text], are performed at the level of general gradient approximation of the density functional theory. We use supercell approach for computational modeling of disordered systems, which gives a description of the properties of the structure baasing on the average over a set of multiple configurations, namely distributions of different species over a given set of atomic positions. The calculations were performed with the CRYSTAL14 program package. The dependence of the band gap and bulk modulus on the content [Formula: see text] are investigated over the whole range [Formula: see text].

Tuning metal oxide defect chemistry by thermochemical quenching

2020 ◽  
Vol 22 (11) ◽  
pp. 6308-6317
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Low Temperature ◽  
Metal Oxide ◽  
Metal Oxides ◽  
First Principles ◽  
Growth Conditions ◽  
Defect Chemistry ◽  
First Principles Calculations

Based on first-principles calculations, we show how to tune the low temperature defect chemistry of metal oxides by varying growth conditions.

Halide perovskite materials for solar cells: a theoretical review

2015 ◽  
Vol 3 (17) ◽  
pp. 8926-8942 ◽  
Author(s):  
Wan-Jian Yin ◽  
Ji-Hui Yang ◽  
Joongoo Kang ◽  
Yanfa Yan ◽  
Su-Huai Wei
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Perovskite Materials ◽  
Halide Perovskite

First-principles calculations help to understand the fundamental mechanisms of the emerging perovskite solar cells and guide further developments.

Vibrational spectra and factor-group analysis of double arsenates of zirconium and alkali metal MZr2(AsO4)3 (M=Li–Cs)

2014 ◽  
Vol 73 ◽  
pp. 158-163 ◽  
Author(s):  
E.Yu. Borovikova ◽  
V.S. Kurazhkovskaya ◽  
K.N. Boldyrev ◽  
M.V. Sukhanov ◽  
V.I. Pet’kov ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Vibrational Spectra ◽  
Group Analysis ◽  
Factor Group ◽  
Factor Group Analysis

First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

2020 ◽  
Vol 153 (13) ◽  
pp. 134107
Author(s):  
Alexander Platonenko ◽  
Denis Gryaznov ◽  
Anatoly I. Popov ◽  
Roberto Dovesi ◽  
Eugene A. Kotomin
Keyword(s):  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations
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