First-principles materials study for spintronics: MnAs and MnN

Covalent nitrophenyl diazonium functionalized silicene for spintronics: a first-principles study.

We predict some novel electronic and magnetic properties of a functionalized silicene sheet by nitrophenyl diazonium (NPD) using first-principles calculations in the framework of density functional theory with dispersion corrections. Our calculations at the HSE06 level show that for the three coverage ratios of NPD considered in this work (i.e., NPD : Si = 1 : 8, 1 : 18 and 1 : 32), spin-polari...

developing a pattern based on speech acts and language functions for developing materials for the course “ the study of islamic texts translation”

هدف پژوهش حاضر ارائه ی الگویی بر اساس کنش گفتار و کارکرد زبان برای تدوین مطالب درس "بررسی آثار ترجمه شده ی اسلامی" می باشد. در الگوی جدید، جهت تدوین مطالب بهتر و جذاب تر، بر خلاف کتاب-های موجود، از مدل های سطوح گفتارِ آستین (1962)، گروه بندی عملکردهای گفتارِ سرل (1976) و کارکرد زبانیِ هالیدی (1978) بهره جسته شده است. برای این منظور، 57 آیه ی شریفه، به صورت تصادفی از بخش-های مختلف قرآن انتخاب گردید...

First Principles Modeling for Research and Design of New Materials

First principles computation can be used to investigate an design materials in ways that can not be achieved with experimental means. We show how computations can be used to rapidly capture the essential physics that determines the useful properties in different applications. Some applications for predicting crystal structure, thermodynamic and kinetic properties, and phase stability are discus...

Thermal properties of materials from first principles

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. Th...

First - principles studies of CrN - based materials