نتایج جستجو برای: density of states doss
تعداد نتایج: 21228583 فیلتر نتایج به سال:
We develop a shell model (SM) for potassium dihydrogen phosphate (KDP) which is fitted to ab initio (AI) results that include nonlocal van der Waals corrections. The SM comprehensively tested by comparing of structural, vibrational and ferroelectric properties with AI experimental data. relaxed structural parameters are in very good agreement the available $\Gamma$-point phonons total phonon de...
After the incident on the Deepwater Horizon platform, around 1.8 million gallons of dispersants were used in the field as part of the response cleanup efforts. This study describes an online solid phase extraction-liquid chromatography (LC)-tandem mass spectrometry (MS/MS) method and a direct-injection LC-MS/MS method for the analysis of dioctyl sulfosuccinate (DOSS; a component in Corexit® EC9...
in this paper, using the tight-binding model, we extend the real-space renormalization group method to time-dependent hamiltonians. we drive the time-dependent recursion relations for the renormalized tight-binding hamiltonian by decimating selective sites of lattice iteratively. the formalism is then used for the calculation of the local density of electronic states for a one dimensional quant...
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...
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