نتایج جستجو برای: density of states

تعداد نتایج: 21228560  

Journal: :physical chemistry and electrochemistry 0

an analytical equation of state by song and mason is developed to calculate the pvt properties ofmercury. the equation of state is based on the statistical-mechanical perturbation theory of hard convexbodies and can be written as a fifth-order polynomial in the density. there exists three temperaturedependentparameters in the equation of state; the second virial coefficient, an effective molecu...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه علامه طباطبایی 1390

introruction khawf in(iran)-herat and mazaresharif and shirkhan bandar in (afghanistan)-dushanbe in (tajikistan)_(kirgizstan)-kashghar in(china) project railway network is under construction that it is as a significant corridor for revitalizing silk road corridor in the region .at the present there are three different gauge in the region central asia with 1,520 mm gauge and turkey-islamic repu...

Journal: :Reports on Mathematical Physics 2005

In this work, the formation of oxygen-vacancy defect in 3d metals-doped TiO2 anatase and rutile structures is first investigated. The systematic calculations of formation energy, crystalline stability, band structure and density of state (DOS) of TiO2 samples of anatase and rutile doped with 3d transition metals with and without oxygen defect is done using FHI-aims as a software package based o...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه صنعتی اصفهان 1389

run-out-table (rot) is located between last finishing stand and down coiler in a hot strip mill. as the hot steel strip passes from rot, water jets impact on it from top and bottom and strip temperature decreases approximately from 800-950 °c to 500-750°c. the temperature history that strip experience while passing through rot affects significantly the metallurgical and mechanical properties, s...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

Journal: :Physical Review Letters 2001

Journal: :Acta Physica Polonica 2021

Journal: :Physical Review A 2008

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In this paper, some of the electronic and structural properties of UY2(Y=Ga,Ge) compounds are investigated. The calculations was conducted using the pseudopotential method based on the density functional theory with PWscf code.. The exchange function is a correlation between GGA.PBE and LDA. The increase in pressure also leads to positive changes in the enthalpy of the system, which indicates t...

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