Use of Wyckoff position splittings in the supercell model of crystals with point defects

2017 ◽  
Vol 50 (3) ◽  
pp. 893-900 ◽  
Author(s):  
R. A. Evarestov ◽  
Yu. E. Kitaev ◽  
V. V. Porsev
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio ◽  
Point Defect ◽  
Point Defects ◽  
Electronic States ◽  
Host Crystal ◽  
Wyckoff Position ◽  
Supercell Model ◽  
Impurities And Defects ◽  
Group Theoretical Analysis

The atomic sublattices occupying different Wyckoff positions in a host crystal are shown to be subdivided in the supercell model owing to the splitting of the occupied Wyckoff positions. The site symmetries of the split Wyckoff positions are in general different, which significantly increases the number of possible occupation schemes for impurities and defects in the supercell model. It is demonstrated that the use of the programs and retrieval tools of the Bilbao Crystallographic Server considerably simplifies the group-theoretical analysis of Wyckoff position splittings in the supercell model of a crystal with a point defect.Ab initiocalculations of electronic states of single defects in ZnO (Zn and O neutral vacancies) within the supercell model are performed to demonstrate the influence of Wyckoff position splittings on the results.

scholarly journals Phonons in Short-Period GaN/AlN Superlattices: Group-Theoretical Analysis, Ab initio Calculations, and Raman Spectra

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 286
Author(s):  
Valery Davydov ◽  
Evgenii Roginskii ◽  
Yuri Kitaev ◽  
Alexander Smirnov ◽  
Ilya Eliseyev ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Density Functional ◽  
Structural Characteristics ◽  
Vibrational Modes ◽  
Phonon Modes ◽  
Short Period ◽  
Group Theoretical Analysis

We report the results of experimental and theoretical studies of phonon modes in GaN/AlN superlattices (SLs) with a period of several atomic layers, grown by submonolayer digital plasma-assisted molecular-beam epitaxy, which have a great potential for use in quantum and stress engineering. Using detailed group-theoretical analysis, the genesis of the SL vibrational modes from the modes of bulk AlN and GaN crystals is established. Ab initio calculations in the framework of the density functional theory, aimed at studying the phonon states, are performed for SLs with both equal and unequal layer thicknesses. The frequencies of the vibrational modes are calculated, and atomic displacement patterns are obtained. Raman spectra are calculated and compared with the experimental ones. The results of the ab initio calculations are in good agreement with the experimental Raman spectra and the results of the group-theoretical analysis. As a result of comprehensive studies, the correlations between the parameters of acoustic and optical phonons and the structure of SLs are obtained. This opens up new possibilities for the analysis of the structural characteristics of short-period GaN/AlN SLs using Raman spectroscopy. The results obtained can be used to optimize the growth technologies aimed to form structurally perfect short-period GaN/AlN SLs.

Detection of a point defect in a silicon single crystal by high-resolution TEM

1995 ◽  
Vol 53 ◽  
pp. 466-467
Author(s):  
M. Awaji
Keyword(s):  
High Resolution ◽  
Single Crystal ◽  
Point Defect ◽  
Point Defects ◽  
Noise Level ◽  
Dark Field ◽  
Silicon Single Crystal ◽  
High Resolution Image ◽  
Dark Field Imaging ◽  
Field Imaging

It is necessary to improve the resolution, brightness and signal-to-noise ratio(s/n) for the detection and identification of point defects in crystals. In order to observe point defects, multi-beam dark-field imaging is one of the useful methods. Though this method can improve resolution and brightness compared with dark-field imaging by diffuse scattering, the problem of s/n still exists. In order to improve the exposure time due to the low intensity of the dark-field image and the low resolution, we discuss in this paper the bright-field high-resolution image and the corresponding subtracted image with reference to a changing noise level, and examine the possibility for in-situ observation, identification and detection of the movement of a point defect produced in the early stage of damage process by high energy electron bombardment.The high-resolution image contrast of a silicon single crystal in the [10] orientation containing a triple divacancy cluster is calculated using the Cowley-Moodie dynamical theory and for a changing gaussian noise level. This divacancy model was deduced from experimental results obtained by electron spin resonance. The calculation condition was for the lMeV Berkeley ARM operated at 800KeV.

Theoretical analysis of means of preventing Si–C bond cleavage during polycondensation of organosilanes to organosilicas

2021 ◽  
Author(s):  
Soichi Shirai ◽  
Shinji Inagaki
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Bond Cleavage ◽  
Model Compounds ◽  
Analysis Of Means

Practical strategies for suppressing Si–C cleavage during the polycondensation of organosilanes were presented based on ab initio quantum chemical calculations of model compounds.

Controlling the Reactivity of C60: A Theoretical Analysis of the Electronic States Modulated by Substitutional Chemistry

1994 ◽  
Vol 359 ◽  
Author(s):  
S.-H. Wang ◽  
M. Kashani ◽  
S. Jansen
Keyword(s):  
High Temperature ◽  
Theoretical Analysis ◽  
High Temperature Superconductivity ◽  
Electronic States ◽  
Experimental Investigations ◽  
Cluster Stability ◽  
Simple Substitution ◽  
Doped Materials ◽  
Multiple Species

ABSTRACTThe availability of large amounts of Buckminsterfullerene has allowed a plethora of experimental investigations on fullerenes. The chemical and physical studies have focussed on synthesis, isomerism, magnetism, spectroscopy and high temperature superconductivity in doped materials. The chemical reactivities of fullerenes have been defined and most of the studies are dominated by C60 isomers. Some of the observed activities of fullerenes parlled those of alkeies. In our previous studies, the reactivity of the 6-6' bond with respect to eco- addition was described. Current studies have exploited the olefinic nature of the 6-6' bond and analyzed the effect of the addition on cluster stability and frontier character. In this work, we describe the mechanisms of simple substitution and analyze stability and orbital effects for the addition chemistry of C60 with multiple species. Evolving changes in orbital frontier character are analyzed with respect to site directed chemistry exhibited by C60.

VUV FRAGMENTATION OF SOME HYDROFLUOROCARBON CATIONS STUDIED USING COINCIDENCE TECHNIQUES

2002 ◽  
Vol 09 (01) ◽  
pp. 153-158 ◽  
Author(s):  
WEIDONG ZHOU ◽  
D. P. SECCOMBE ◽  
R. Y. L. CHIM ◽  
R. P. TUCKETT
Keyword(s):  
Kinetic Energy ◽  
Ab Initio ◽  
Ground State ◽  
Lower Energy ◽  
Lone Pair ◽  
Electronic States ◽  
Photoelectron Spectra ◽  
Highest Occupied Molecular Orbital ◽  
Impulsive Model ◽  
Lone Pair Electrons

Threshold photoelectron–photoion coincidence (TPEPICO) spectroscopy has been used to investigate the decay dynamics of the valence electronic states of the parent cation of several hydrofluorocarbons (HFC), based on fluorine-substituted ethane, in the energy range 11–25 eV. We present data for CF 3– CHF 2, CF 3– CH 2 F , CF 3– CH 3 and CHF 2– CH 3. The threshold photoelectron spectra (TPES) of these molecules show a common feature of a broad, relatively weak ground state, associated with electron removal from the highest-occupied molecular orbital (HOMO) having mainly C–C σ-bonding character. Adiabatic and vertical ionisation energies for the HOMO of the four HFCs are presented, together with corresponding values from ab initio calculations. For those lower-energy molecular orbitals associated with non-bonding fluorine 2pπ lone pair electrons, these electronic states of the HFC cation decay impulsively by C–F bond fission with considerable release of translational kinetic energy. Appearance energies are presented for formation of the daughter cation formed by such a process (e.g. CF 3– CHF +), together with ab initio energies of the corresponding dissociation channel (e.g. CF 3– CHF + + F ). Values for the translational kinetic energy released are compared with the predictions of a pure-impulsive model.

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