Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations
نویسندگان
چکیده
منابع مشابه
determination of some physical and mechanical properties red bean
چکیده: در این تحقیق، برخی خواص فیزیکی و مکانیکی لوبیا قرمز به-صورت تابعی از محتوی رطوبت بررسی شد. نتایج نشان داد که رطوبت بر خواص فیزیکی لوبیا قرمز شامل طول، عرض، ضخامت، قطر متوسط هندسی، قطر متوسط حسابی، سطح تصویر شده، حجم، چگالی توده، تخلخل، وزن هزار دانه و زاویه ی استقرار استاتیکی در سطح احتمال 1 درصد اثر معنی داری دارد. به طوری که با افزایش رطوبت از 54/7 به 12 درصد بر پایه خشک طول، عرض، ضخام...
15 صفحه اولFirst–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals
First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...
متن کاملinvestigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولAb-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds
Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the e...
متن کاملFirst-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2014
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-014-2180-1