The Spin-Resolved Electronic Band Structure of Cadmium Oxide Doped with Transition Elements

2013 ◽  
Vol 200 ◽  
pp. 123-128 ◽  
Author(s):  
Stepan Syrotyuk ◽  
Vira Shved
Keyword(s):  
Electronic Band Structure ◽  
Cadmium Oxide ◽  
Transition Element ◽  
Electronic Energy ◽  
Total Density ◽  
Transition Elements ◽  
Energy Bands ◽  
Strong Electron ◽  
Electronic Band ◽  
Electronic Energy Bands

The spin-resolved electronic energy bands and partial and total density of states of cadmium oxide doped with Sc, Ti and Cr have been evaluated by means of the ABINIT code. The strong electron correlations of Cd 4d and transition element 3d states have been taken into account. It was found that the CdScO and CdTiO crystals are paramagnetic and CdCrO shows the ferromagnetic ordering.

Electronic Energy Bands in γ-InSe with and without Intercalated Lithium

1990 ◽  
Vol 210 ◽  
Author(s):  
P. Gomes Da Costa ◽  
M. Balkanski ◽  
R. F. WALLIS
Keyword(s):  
Lithium Atom ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Electronic Energy ◽  
Band Gaps ◽  
Energy Bands ◽  
Energy Position ◽  
Electronic Band ◽  
Direct Band ◽  
Electronic Energy Bands

AbstractThe effect of intercalated lithium on the electronic band structure of the γ-polytype of InSe has been investigated using a tight-binding method. The energy bands of the pure polytype were calculated and the results compared with previous work. The modifications of the energy bands produced by the introduction of one lithium atom per unit cell were calculated for the lowest potential energy position of the lithium atom in the Van der Waals gap between layers. The results for the changes in the smallest and next-to-smallest direct band gaps are compared with experimental data. An interpretation of a photoluminescence peak produced by lithium intercalation is given.

STRUCTURAL AND ELECTRONIC PROPERTIES OF POTASSIUM HYDROGEN INTERCALATED GRAPHITE

1985 ◽  
Vol 56 ◽  
Author(s):  
N. C. Yeh ◽  
T. Enoki ◽  
L. Salamanca–Riba ◽  
G. Dresselhaus
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Electronic Energy ◽  
Synthesis Methods ◽  
Energy Bands ◽  
Strong Electron ◽  
Donor Type ◽  
Potassium Hydrogen ◽  
The Difference ◽  
Electronic Energy Bands

AbstractBecause of the difference in charge transfer and superlattice formation of the various intercalant species, graphite intercalation compounds (GICs) exhibit a variety of interesting electronic properties and phonon properties. These compounds form monolayered metallic superlattices along the c—axis, in contrast to the multilayered metallic superlattices grown from MBE and sputtering synthesis methods. GICs are generally divided into donor—type and acceptor—type compounds, depending on whether the electrons are transferred to the graphite or from the graphite. The modification of the electronic energy bands of GICs by charge transfer is analogous to that of the nipi superlattices. Because of the strong electron affinity of hydrogen relative to that of graphite, the addition of hydrogen into donor—type GICs (e.g. K—GICs, KHg—GICs) modifies the charge transfer from the intercalates to the graphite л-bands. Therefore, studies of the donor—type KHx—GICs provide us with new understanding of the variation of the electronic properties of alkali—metal GICs as the as charge transfer is modified.

scholarly journals The recurrent relations for the electronic band structure of the multilayer graphene

2018 ◽  
Vol 474 (2220) ◽  
pp. 20180439 ◽  
Author(s):  
V. N. Davydov
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Electronic Energy ◽  
Multilayer Graphene ◽  
Energy Bands ◽  
Linear Dispersion ◽  
Electronic Band ◽  
Tight Binding Approximation ◽  
Number Of Layers ◽  
Recurrent Relations

The structure of the electronic energy bands for stacked multilayer graphene is developed using the tight-binding approximation (TBA). The spectra of the Dirac electrons are investigated in vicinity of the Brillouin zone minima. The electron energy dependence on quasi-momentum is established for an arbitrary number of the graphene layers for multilayer graphene having even number of layers N  = 2 n , ( n  = 2, 3, 4, …) with the Bernal stacking ABAB … AB; or for odd number of layers N  = 2 n  + 1, ( n  = 1, 2, 3, …) with stacking ABAB … A. It is shown that four non-degenerate energy branches of the electronic energy spectrum are present for any number of layers. Degeneracy is considered of graphene-like energy branches with linear dispersion law. Dependences of such branches number and their degeneracy are found on number of layers. The recurrent relations are obtained for the electronic band structure of the stacked ABA…, ABC… and AAA… multilayer graphene. The flat electronic bands are obtained for ABC-stacked multilayer graphene near the K -point at the Fermi level. Such an approach may be useful in the study of multivarious aspects of graphene's physics and nanotechnologies. Also paper gives new hints for deeper studies of graphite intercalation compounds.

scholarly journals Structural Optimization, Electronic Band Structure, Mechanical and Thermodynamics Properties of Fe3Al

2021 ◽  
pp. 1-11
Author(s):  
I. S. Okunzuwa ◽  
E. Aigbekaen Eddy
Keyword(s):  
Density Functional ◽  
Electronic Band Structure ◽  
Plane Waves ◽  
State Density ◽  
Structural Parameter ◽  
Mechanical And Thermal Properties ◽  
Energy Bands ◽  
Electronic Band ◽  
Salt Structure ◽  
Quantum Espresso

We calculated the structural, electronic, mechanical and thermal properties of Fe3Al semiconducting using Quantum ESPRESSO, an open source first principles code based on density-functional theory, plane waves, and pseudopotentials. Structural parameter results (equilibrium lattice parameters, bulk modulus and its derivative pressure) have been reported. The underestimated band gap is obtained along with higher state density and energy bands around the fermi level. Mechanical properties of the rock-salt structure of Fe3Al, such as, shear modulus (G), Young’s modulus (E), and Poisson’s ratio () were investigated. The thermodynamic parameters are also present. The results are in good agreement with the available experimental and other theoretical results.

Electronic Energy Bands of Some AgMg, CuAl, and AlLi Alloys

1982 ◽  
Vol 112 (1) ◽  
pp. 105-114 ◽  
Author(s):  
M. Raychaudhuri ◽  
S. Chatterjee
Keyword(s):  
Electronic Energy ◽  
Energy Bands ◽  
Electronic Energy Bands
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