QUANTUM-MECHANICAL MODELING OF SPATIAL AND BAND STRUCTURE OF Y3AL5O12 SCINTILLATION CRYSTAL
Annotation
Spatial and electronic structures of a unit cell of yttrium-aluminum garnet have been studied. Quantum-mechanical model have been presented. Semi-empirical methods PM6 and PM7 have been used for geometry optimization of the crystal unit cell. Band structure has been calculated within density functional theory with the use of PBE exchange-correlation functional. Histograms of metal-oxygen distances for equilibrium geometry have been constructed. Comparison of the used methods has been carried out and recommendation about their applicability for such problems was given. The single-particle wave functions and energies have been calculated. The bandgap was estimated. The band structure was plotted. It was shown that the method gives reliable results for spatial and band structure of Y3Al5O12 scintillation crystal. The results of this work can be used for improvement of characteristics of garnet scintillation crystals.
Keywords
Постоянный URL
Articles in current issue
- ANALYSIS OF MULTIMODAL FUSION TECHNIQUES FOR AUDIO-VISUAL SPEECH RECOGNITION
- ANALOG-TO-DIGITAL CONVERSION OF SIGNALS WITH ANGULAR MANIPULATION FOR SOFTWARE DEFINED RADIO SYSTEMS
- STUDY OF INK LAYER BY METHOD OF ATTENUATED TOTAL REFLECTANCE SPECTROSCOPY
- RESEARCH OF THE ENTRANCE ANGLE EFFECT ON THE REFLECTANCE SPECTRA OF THE STAINLESS STEEL SURFACE OXIDIZED BY PULSED LASER RADIATION
- FEATURES OF MULTIPLEXED HOLOGRAMS RECORDING IN PHOTO-THERMO-REFRACTIVE GLASS
- SCALE FACTOR DETERMINATION METHOD OF ELECTRO-OPTICAL MODULATOR IN FIBER-OPTIC GYROSCOPE
- STUDY OF THE EFFECT OF ENDFACES POLISHING ANGLE FOR ANISOTROPIC WAVEGUIDES ON STATE CONVERSION OF LIGHT POLARIZATION
- SOLUTION OF SIGNAL UNCERTAINTY PROBLEM AT ANALYTICAL DESIGN OF CONSECUTIVE COMPENSATOR IN PIEZO ACTUATOR CONTROL
- ADAPTIVE SELECTION OF AUXILIARY OBJECTIVES IN MULTIOBJECTIVE EVOLUTIONARY ALGORITHMS
- AVAILABILITY RESEARCH OF REMOTE DEVICES FOR WIRELESS NETWORKS
- HIERARCHICAL ADAPTIVE ROOD PATTERN SEARCH FOR MOTION ESTIMATION AT VIDEO SEQUENCE ANALYSIS
- AUTHENTICATION ALGORITHM FOR PARTICIPANTS OF INFORMATION INTEROPERABILITY IN PROCESS OF OPERATING SYSTEM REMOTE LOADING ON THIN CLIENT
- GRAPH-BASED POST INCIDENT INTERNAL AUDIT METHOD OF COMPUTER EQUIPMENT
- AUTOMATIC SUMMARIZATION OF WEB FORUMS AS SOURCES OF PROFESSIONALLY SIGNIFICANT INFORMATION
- ENVIRONMENTALLY FRIENDLY METHOD OF GASEOUS FUEL COMBUSTION WITH THE USE OF QUASI-OPTICAL MICROWAVE
- FINITE MARKOV CHAINS IN THE MODEL REPRESENTATION OF THE HUMAN OPERATOR ACTIVITY IN QUASI-FUNCTIONAL ENVIRONMENT
- EVALUATION OF ERRORS IN PARAMETERS DETERMINATION FOR THE EARTH HIGHLY ANOMALOUS GRAVITY FIELD
- MATHEMATICAL MODEL OF RR-TYPE MICROMECHANICAL GYRO CAPACITIVE COMB-TYPE SENSORS WITH ACCOUNT FOR VIBRATIONS
- NUMERICAL SIMULATION OF SHOCK WAVE REFRACTION ON INCLINED CONTACT DISCONTINUITY
- METHOD OF EQUIPMENT GRAPHIC REPRESENTATION IN THE PROCESS OF PREPRODUCTION ENGINEERING
- IDENTIFICATION PROPERTIES ENHANCEMENT ALGORITHM FOR PROBLEMS OF PARAMETERS ESTIMATION OF LINEAR REGRESSION MODEL
- EVALUATION OF DISTRIBUTION HISTOGRAMS FOR INCREMENT OF CHROMATICITY COORDINATES IN DISPLAY TECHNOLOGIES
- CONDUCTOMETRY BIOTESTING AS APPLIED TO VALUATION OF THE PRO- AND ANTIBACTERIAL PROPERTIES OF CATOLITES AND ANOLITES
- ON UNIFORMITY OF RASTER ILLUMINATION UNDER LASER SCANNING