Analyzing Precise Electronic Structure Of The Different Doped Batio3 Systems And Bonding Interactions Between The Constituent Atoms

1371 WordsNov 8, 20166 Pages
The core aim of the present work is to completely analyze precise electronic structure of the five different doped BaTiO3 systems and the bonding interactions between the constituent atoms. This aim is achieved successfully by adopting maximum entropy method (MEM). In this section, the importance of electron density studies in structure analysis, the formalism of MEM method, the principle, MEM methodology followed in this work to elucidate the electron density are given elaborately. 1.9.2.1 Electron density The electron density is a quantum mechanical observable, that can be measured through scattering experiments, in particular X-ray diffraction from the crystals. The possibility of measuring charge density in a crystalline system from its X-ray diffraction pattern was conceived several years ago when Debye and Scherrer explained the existence of halos in a powder photograph where the images of the electronic orbit around the atoms [Debye et.al., 1918]. Electron density is the measure of probability of an electron being present at a specific location. The regions of electron density are usually found around the atoms and its bonds. The probability of locating an electron at one point (or) another can be calculated quantum mechanically. This calculation gives a quantity called electron density. Electron can be viewed as a stationary wave (or) a cloud of negative charges. The electron density is considered as a periodic function of position in a crystal, reaches to a

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