We present calculations of solid state NMR magnetic shielding in metals, which includes both the orbital and the complete spin response of the system in a consistent way. The latter contains an induced spin-polarization of the core states and needs an all-electron self-consistent treatment. In particular, for transition metals, the spin hyperfine field originates not only from the polarization ...

In this article, the structural, elastic, electronic, and magnetic characteristics of both regular inverse Heusler alloys, Sc2TiAl Sc2TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within density functional theory. The optimized structural parameters determined from minimization total energy versus volume unit cell. band structure DOS calculati...

هدف: هدف پژوهش حاضر، تبیین طراحی مدل مطلوب برای گزینش دانشجو در دانشگاه فرهنگیان ایران است.مواد و روش‌ها: رویکرد حاکم بر کیفی بوده با استفاده از روش نظریه داده بنیاد انجام شده است. شرکت‌کنندگان عبارت بودند صاحب‌نظران تعلیم تربیت، اساتید، دست‌اندرکاران پذیرش (مدیران کارشناسان) فرهنگیان، دانشجویانی که طول شش سال قبل فارغ‌التحصیل شدند اکنون مدارس شاغل هستند نمونه‏گیری هدفمند 27 نفر آنان انتخاب آن‌...

Computational work is a vital part of much scientific research. In materials science research in particular, theoretical models are usually needed to understand measurements. There is currently a double barrier that keeps a broad class of researchers from using state-of-the-art materials science codes: the software typically lacks user-friendliness, and the hardware requirements can demand a si...

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...

Elastic properties play a key role in materials science and technology. The elastic tensors at any order are defined by the Taylor expansion of the elastic energy or stress in terms of the applied strain. In this paper, we present ElaStic, a tool that is able to calculate the full second-order elastic stiffness tensor for any crystal structure from ab initio total-energy and/or stress calculati...