محاسبه نظری ساختار الکترونی و چگالی حالتها در بلور تیتانات باریم
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Abstract:
The electronic structure, density of state (DOS) and electronic density of state inparaelectric cubic crystal Ba TiO3 are studied using full potential-linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA) by the WIEN2K package. The results show a direct band gap of 1.8 eV at the point in the Brillouin zone. The calculated band structure and density of state of BaTiO3 are in good agreement with theoretical and experimental results.
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محاسبه نظری خواص اپتیکی و ساختار الکترونی تیتانات باریوم در فاز مکعبی
The electronic structure and optical properties in cubic cry stal BaTiO3 are studied using full-potential linearized augmented plane wave (FP-LAPW) method in density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2K package. The calculated results of BaTiO3 are in good agreement with other theoretical and experimental results.
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full textرفتار نورشکستی بلور تیتانات باریم و کاربردهای آن در اندازه گیریهای اپتیکی در زمان واقعی
In this research we measure some of the optical parameters of Barium Titanate crystal (BaTiO3), such as signal beam gain, coupling constant (exponential gain coefficient), change in index refraction and photorefractive sensitivity, which are very significant for optical data storage. In all experiment, two- wave mixing configuration at 632.8 nm (He- Ne laser) were used. Experimental data f...
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There is a great interest in the electronic properties of conjugated polymers. Numerous works on the electronic and conduction properties of single-chain conjugated polymers have been published. From an electronic conduction point of view, these systems are quasi-one dimensional. The aim of this paper is to try to investigate corresponding properties in conducting polymers in higher of one-di...
full textمحاسبه کوانتمی خواص ساختاری، الکترونی و ترموالکتریکی بلور AgSbSe2
In this work, density functional calculations and Boltzmann semiclassical theory of transport are used to investigate structural, electronic, and thermoelectric properties of AgSbSe2 crystal. According to the published experimental measurements, five more likely structures of this compound are considered and their structural and electronic properties are calculated and compared together. Then, ...
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Journal title
volume 3 issue 3
pages 169- 175
publication date 2002-12
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