We present a module that enables computation of polarization using density functional theory based on the full potential linearized augmented plane wave package WIEN2k. The theoretical background of deriving microscopic polarization of materials using the modern theory of polarization (geometric Berry phase approach) is reviewed. The software is validated and then applied to determine spontaneo...

Abstract The aim of this study was to investigate the structural, electronic, optical, and thermal properties optoelectronic Half Heusler Alloys, RuCrX (X = Si, Sn, Ge). characterizations these Ge) have been performed using Density Functional Theory (DFT) through first-principles calculations with aid WIEN2K code. Generalized Gradient Approximation (GGA) utilized as an exchange-correlation func...

یکی از پارامترهای مهم محیط­های پخش نوترون، طول نوترون حرارتی است. روش مرسوم محاسباتی استفاده کد MCNP برمبنای توزیع شار در محیط و برازش تابع ریاضی مربوطه بر آن این پژوهش، روشی نوین که مبنای کارت PTRAC است، ارایه شده پارامتر برای آب­سبک اساس روش­های فوق محاسبه با مقادیر گزارش مراجع مقایسه گردیده تطابق خوبی نیز مشاهده حسن فوق، عدم نیاز به علاوه فرض می­شود تا محل چشمه، فاصله­ی کافی وجود دارد. مسأله...

The authors present the self-consistent implementation and validation of MGGA density functionals in highly accurate all-electron augmented plane wave based (APW) method for simulation solid-state materials. are third level functional approximations on Jacob's ladder exchange-correlation functionals. WIEN2k APW code is discussed validated using calculations band gaps, lattice constants, magneti...

Our calculations are based on the modeling technique and simulation ab-initio that appeals to the Density Functional Theory (DFT) relying on the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method that requires a calculation process using approximations such as Local Density (LDA) and Generalized Gradient (GGA) developed in the modelling software of nanostructures WIEN2k. The optim...