نتایج جستجو برای: density of states
تعداد نتایج: 21228560 فیلتر نتایج به سال:
Graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. Structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (LDA). Band structures and density of states for the propose carbon 3D models are reported. A finite energy gap and...
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...
Obtaining the superconductor samples or mainly, structural phase controlling in 123 systems is a matter of special importance. As decreasing of oxygen in this structure has special effects, and mainly causing structural phase transition, by investigating the structure and thermal analysis of the system, tetragonal-orthorhombic structural phase transition was observed and optimum contents of s...
In this paper, we used green's function approach in microscopic theory to investigate a resonant tunneling diode (RTD). We introduced the detailed Hamiltonian for each part of the photovoltaic p-i-n system, then by calculating the green's function components in tight-binding approximation, we calculate local density of states and current-voltage characteristic of the p-i-n structure. Our result...
We review theoretical investigations of high-temperature superconductors which have been performed by density functional theory. The main subject of our study is the Hg-based family of the superconducting cuprates, which demonstrates unusual and still puzzling properties. We show that the first-principles approach is able to describe the effects of chemical doping and pressure on the structur...
in this thesis, phosphorus ylides [phbppy], [no2bppy] and [brbppy] have been synthesized through the formation of phosphonium salt and dihydrogenation, followed by the reaction of pd(oac)2 and the orthopalladated dinuclear complexes [pd(?-cl)(phbppy)]2, [pd(?-cl)(no2bppy)]2 and [pd(?-cl)(brbppy)]2 have been produced. the reaction of dinuclear complexes and bidentate ligands [l = bipy (2,2-bipyr...
عنوان: بررسی اوضاع فرهنگی گیلان (از انقلاب مشروطیت تا به قدرت رسیدن رضا شاه ) نویسنده: افضل افشاری سال :90-1389 استاد راهنما: دکتر ابوطالب سلطانیان استاد راهنما: دکتر حسن کهنسال واجارگاه چکیده: این پژوهش می کوشد اوضاع فرهنگی گیلان را از دور? مشروطیت تا ظهور رضا خان بررسی نماید و کم و کیف آن را آشکار سازد. انقلاب مشروطیت دو دستاورد مهم فرهنگی را در پی داشت؛ یکی انتشار گسترد? مطبوعات د...
The present work aimed to evaluate capability of a new molecular structure to stabilize polyethylene against thermal oxidation. Hence, effects of 3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one (thymolphthalein) on thermo-oxidative stability of high density polyethylene (HDPE) in both solid and melt states were investigated and compared with those of SONGNOX 1010, a comme...
Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, includin...
The equilibrium measure in the presence of an external eld plays a role in a number of areas in analysis, for example in random matrix theory: the limiting mean density of eigenvalues is precisely the density of the equilibrium measure. Typical behavior for the equilibrium measure is: 1. it is positive on the interior of a nite number of intervals, 2. it vanishes like a square root at endpoints...
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