first-principles study
First principles study of the struc
... Our first principles anal- ysis of the energy levels and of the nature of the frontier molecular orbitals for all the triarylamines derivatives does not provide any evidence that may distinguish the light ...
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The electronic and magnetic properties of functionalized silicene: a first principles study
... on first-principles calculations, we study the structural, electronic, and magnetic properties of two- dimensional silicene saturated with hydrogen and bromine ...
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First principles study of structural and electronic properties of CdO
... Calculations were carried out the Vienna Ab initio Simulation Package [16]. First, rock-salt CdO were subjected to full-geometry optimization to obtain stable CdO structure. Second, the basic energy and properties ...
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First Principles Study on the Stability and STM Image of Borophene
... The calculations are performed by using the Vienna ab- initio simulation package (VASP) based on density func- tional theory (DFT) [29, 30]. The projector-augmented- wave method was adopted for the calculations of elec- ...
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The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl
... between the cesium atoms (such as manganese Mn). Co2YZ series (Y = Ti, Cr, Zr, etc., Z = Al, Sn, etc.) [3]. This type of material is usually a magnetic material, and the magnetic properties are derived from direct mutual ...
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A first principles study of sub-monolayer Ge on Si(001)
... to first equalise and then reverse ...present first-principles calculations to validate a tight-binding parameterisation of the Si/Ge system for this kind of ...
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Electronic Properties of Epitaxial Graphene: A First Principles Study.
... The Raman scattering spectroscopy is a technique which can be used to study the vibration modes in crystal. The incident laser light interacts with molecular vibrations, phonons or other excitations in the system, ...
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First Principles Study of Chlorine Adsorption on Clean Al(111)
... DFT study of atomic chlorine adsorption on the surface of Al(111) using the PAW potential was con- ducted, and the energetics and the thermodynamic and elec- tronic properties for chlorine coverages of 1/4, 1/3, ...
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First Principles Study on Intrinsic Vacancies in Cubic and Orthorhombic CaTiO3
... This study was partially supported by a Grant-in- Aid for Scientific Research in Priority Area ‘‘Nano Materials Science for Atomic Scale Modification 474’’ and Young Scientists (B) 20760449, from the Ministry of ...
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Adsorption of Transition Metals on Black Phosphorene: a First Principles Study
... tailed first-principles study on the structural, magnetic, and electronic properties of 12 different types of transi- tion metal atoms adsorbed on black ...
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First principles study of intrinsic point defects in hexagonal barium titanate
... Density functional theory (DFT) calculations have been used to study the nature of intrinsic defects in the hexagonal polymorph of barium titanate. Defect formation energies are derived for multiple charge states ...
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First Principles Study of the Optical Properties of SrHfO3
... by first–principles cal- culation. First-Principles calculation is one if the power- ful tools for carrying out the theoretical studies of the electronic and structure properties of ...
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Boron Fullerenes: A First Principles Study
... To deepen the understanding of boron nanotubes and also boron cages it is important to know what the structure of the BS is. Several theoretical efforts [10–15], using first- principles methods, have been ...
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A FIRST PRINCIPLES STUDY OF DEFECTS IN A SI
... The electronic structure calculations are based on the density functional theory within the local density approximation [10]. The Kohn–Sham orbitals are expanded in a localized basis function of ...
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First Principles Study of 30H BN Polytypes
... this study is to investigate the order of the total energies in different 30H-BN polytype ...this study although the 30H polytype has quite huge number of possible structures (over ...
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First Principles Study of HE Decomp Energetics pdf
... thermochemical codes, it may prove useful in the design of new energetic materials. We note, however, that ex- plosive sensitivity also depends on particle morphology and other factors that are not taken into account in ...
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Dirac cone in α graphdiyne: a first principles study
... eV. It is much smaller than the value of approximately 3 eV in graphene, which originates from the larger lat- tice constant in α-graphdiyne. Figure 2c shows the high- symmetry points in the first Brillouin zone. ...
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First-principles study of the Fe
... systematic first principles study of Fe | MgO bilayer systems emphasizing the influence of the iron layer thickness on the geometry, the electronic structure and the magnetic ...
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First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study
... Abstract: The ground state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first ...
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Hydrogen storage on platinum decorated graphene: A first-principles study
... The development of the fuel cell technologies, based on hydrogen, holds the promise for producing renewable energy. The safe storage of hydrogen is also crucial for the development of hydrogen energy [18]. Carbon ...
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