نتایج جستجو برای: lapw
تعداد نتایج: 236 فیلتر نتایج به سال:
We present an all-electron, periodic ${G}_{\text{0}}{W}_{\text{0}}$ implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of resolution-of-the-identity (RI) approximation is employed to significantly reduce computational cost evaluating and storing two-electron Coulomb repulsion integrals. demonstrate that error arising from RI can be reduced insignifican...
Aim. To study the role of left atrial posterior wall (LAPW) isolation in increasing clinical efficacy radiofrequency ablation (RFA) patients with persistent fibrillation (PeAF) during electrophysiological studies. Methods. A single-center randomized prospective study. From February 2020 to 2021, 35 procedures were performed on PeAF. Patients into two groups - pulmonary vein (PVI) plus LAPW accordi...
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.
ساختار الکترونی و چگالی حالتهای جزیی و کل در تیتانات باریم مکعبی مورد مطالعه قرار گرفته است. محاسبات با استفاده از روش پتانسیل کامل امواج تخت تقویت شده (fp-lapw) در چارچوب نظریه تابعی چگالی (dft) هوهنبرگ, کوهن و شم با تقریب شیب تعمیم یافته (gga) انجام گرفته است. نتایج حاصل سازگاری خوبی با نتایج تجربی و تئوری بدست آمده از روشهای دیگر دارد.
Structural and electronic properties of the Sr2MnSbO6 perovskite in cubic (Fm-3m) tetragonal (I4m P/4mnc) crystallographic phases have been determined using Full Potential Linearized. Augmented Plane Waves (FP-LAPW) method, framework Density Functional Theory (DFT). The exchange correlation effects were treated Generalized Gradient. Approximation plus Hubbard term (GGA+U) approach, order to des...
This work focuses on study of the structural, electronic, thermodynamic and thermoelectric properties RbNbCd RbNbZn Half Heusler (HH), utilizing a full-potential linearized augmented plane wave (FP-LAPW) approach Boltzmann transport equation using constant relaxation time approximation within context density functional theory (DFT) as embedded in WIEN2k code. The structural analysis employed ge...
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