نتایج جستجو برای: lapw
تعداد نتایج: 236 فیلتر نتایج به سال:
در این مقاله خواص الکترونی و مغناطیسی لایةنازک اکسید روی خالص و لایةنازک آلیاژZn1-xMnxO در هر سه ساختار ورتسایت (wurtzite)، بِلِند روی ((zinc blende و نمک طعام (rock salt) مورد بررسی قرار گرفته است. محاسبات در قالب نظریة تابعی چگالی و با استفاده از کد Wien2k انجام شده است. از روش پتانسیل کامل امواج تخت بهبودیافته خطی (FP-LAPW) برای حل معادلات کوهن- شم و همچنین تقریب شیب تعمیم‌یافته (GGA) برای ...
The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, Bulk modulus and its pres...
Structural and electronic properties of pure In2O3 and its alloys with Sc, Y, La and Ac including the band gap, the effective mass and the effect of dopant ionic radius have been investigated using density functional theory (DFT). The full potential linearized augmented plane wave (FL-LAPW) method was used with the local density approximation (LDA+U). The calculated results indicated that, subs...
The all-electron linearized augmented planewave (LAPW)methods are among themost accurate to solve the Kohn–Sham equations of density functional theory for periodic solids. In the LAPWmethods, the unit cell is partitioned into spheres surrounding the atoms, inside which the wave functions are expanded into spherical harmonics, and the interstitial region, where the wave functions are expanded in...
Examination of X-ray diffraction intensities for FeO collected in situ at high pressure and high temperature reveals that the atomic arrangements of FeO in the hexagonal structure are not the same as those in the simple NiAs-type structure (B8) where Fe takes the place of Ni. The observed diffraction intensity can be explained by adding an anti-B8 component (where Fe takes the place of As). Sub...
A theoretical study on structural, electronic and elastic properties of cubic ScIn3 intermetallic, which crystallizes in AuCu3 structure, have been investigate during full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. The generalized gradient approximation and local density approximation is used for exchange-correlation (XC) potent...
در این مقاله ویژگیهای ساختاری از جمله ثابتِ شبکه، مدولِ حجمی، تراکم پذیری و بهینه سازی حجم در ترکیبِ ReO3موردِ بررسی قرار می گیرد. محاسبات با استفاده از روشِ امواجِ تختِ تقویت شدۀ خطِی با پتانسیلِ کامل FP-LAPW)) در چارچوبِ نظریۀ تابعی چگالی و تقریبهای مختلف و با استفاده از نرم افزارِ WIEN2k صورت گرفته است. نتایجِ به دست آمده نشان می دهد که نوارهای انرژی، سطحِ فرمی را در چندین نقطه قطع می کنند که نشان...
Water splitting for hydrogen production under sunlight using TiO2 as photo catalyst provides a better route for solar energy and attracts the attention of many researchers. The photo catalytic activity of TiO2 under sunlight irradiation depends on the band gap energy. The transition metal doped TiO2 shows an edge over TiO2 in optical absorbance and photo catalytic activity. Thin film of Cr dope...
The electronic structure and optical properties in tetragonal ceramics PbTiO3 are studied by 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 theoretical calculated optical properties and energy loss (EEL) spectrum yield a static refractive index of 2.59 and a plasmo...
In order to study some theories about nonsuperconductivity of PrBa2Cu3O7, based on the density functional theory and with APW+lo/LAPW method some calculations for PrBa2Cu3O7 (Pr123) and YBa2Cu3O7 (Y123) were performed. The LSDA+U approximation was used for Pr(4f) orbitals and the effect of changing UPr on the band structure, Pr(4f)-DOS, distribution of electrons on the planes and chains, and ...
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