Band theoretical investigation of substituted CrO2 within the local density approximation
نویسندگان
چکیده
منابع مشابه
the effect of traffic density on the accident externality from driving the case study of tehran
در این پژوهش به بررسی اثر افزایش ترافیک بر روی تعداد تصادفات پرداخته شده است. به این منظور 30 تقاطع در شهر تهران بطور تصادفی انتخاب گردید و تعداد تصادفات ماهیانه در این تقاطعات در طول سالهای 89-90 از سازمان کنترل ترافیک شهر تهران استخراج گردید و با استفاده از مدل داده های تابلویی و نرم افزار eviews مدل خطی و درجه دوم تخمین زده شد و در نهایت این نتیجه حاصل شد که تقاطعات پر ترافیک تر تعداد تصادفا...
15 صفحه اولGeneralized Local Density Approximation Uniform Electron Gases . II . The Generalized Local Density Approximation in One Dimension
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius rs and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, is is also exact for finite uniform electron gas...
متن کاملTheoretical investigation on the aromaticity of mono-substituted benzene derivatives by using cyclic reference
The degree of aromaticity of mono-substituted derivatives of benzene has beeninvestigated using a new index based on electric field gradient index, by using two mechanicalquantum methods with Gaussian 03. Two different basis sets have applied to study and theresults compared. This strategy has demonstrated that, due to violation of symmetry in have pisystems,how the degree of aromaticity can ha...
متن کاملTheoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA)
In this article, the crystallization of polyethylene is investigated by the modified weighted density approximation. Also, a direct correlation function of polyethylene based on the RISM theory is used. The free energy of a polyethylene is calculated using the density functional theory. The crystallization and also the solid and liquid densities of polyethylene are calculated and compared...
متن کاملOscillation modes of two-dimensional nanostructures within the time-dependent local-spin-density approximation
We apply the time-dependent local-spin-density approximation as general theory to describe ground states and spin-density oscillations in the linear response regime of two-dimensional nanostructures of arbitrary shape. For this purpose, a frequency analysis of the simulated real-time evolution is performed. The effect on the response of the recently proposed spin-density waves in the ground sta...
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 de Physique I
سال: 1994
ISSN: 1155-4304,1286-4862
DOI: 10.1051/jp1:1994249