scholarly journals Correct Brillouin zone and electronic structure of BiPd

2018 ◽  
Vol 97 (7) ◽  
Author(s):  
Alexander Yaresko ◽  
Andreas P. Schnyder ◽  
Hadj M. Benia ◽  
Chi-Ming Yim ◽  
Giorgio Levy ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Brillouin Zone

Electronic structure in a one-Fe Brillouin zone of the iron pnictide superconductorsCsFe2As2andRbFe2As2

2015 ◽  
Vol 92 (18) ◽  
Author(s):  
S. Kong ◽  
D. Y. Liu ◽  
S. T. Cui ◽  
S. L. Ju ◽  
A. F. Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Brillouin Zone ◽  
Iron Pnictide

Bulk and Surface Electronic Structure of GaN Measured Using Angle-Resolved Photoemission, Soft X-ray Emission and Soft X-ray Absorption

1996 ◽  
Vol 449 ◽  
Author(s):  
Kevin E. Smith ◽  
Sarnjeet S Dhesi ◽  
Laurent-C. Duda ◽  
Cristian B Stagarescu ◽  
J. H. Guo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Absorption Spectra ◽  
Conduction Band ◽  
Brillouin Zone ◽  
Emission Spectra ◽  
Partial Density ◽  
High Symmetry ◽  
X Ray ◽  
X Ray Absorption

ABSTRACTThe electronic structure of thin film wurtzite GaN has been studied using a combination of angle resolved photoemission, soft x-ray absorption and soft x-ray emission spectroscopies. We have measured the bulk valence and conduction band partial density of states by recording Ga L- and N K- x-ray emission and absorption spectra. We compare the x-ray spectra to a recent ab initio calculation and find good overall agreement. The x-ray emission spectra reveal that the top of the valence band is dominated by N 2p states, while the x-ray absorption spectra show the bottom of the conduction band as a mixture of Ga 4s and N 2p states, again in good agreement with theory. However, due to strong dipole selection rules we can also identify weak hybridization between Ga 4s- and N 2p-states in the valence band. Furthermore, a component to the N K-emission appears at approximately 19.5 eV below the valence band maximum and can be identified as due to hybridization between N 2p and Ga 3d states. We report preliminary results of a study of the full dispersion of the bulk valence band states along high symmetry directions of the bulk Brillouin zone as measured using angle resolved photoemission. Finally, we tentatively identify a non-dispersive state at the top of the valence band in parts of the Brillouin zone as a surface state.

ANGLE-RESOLVED PHOTOEMISSION STUDIES OF THE 3C–SiC(001)(2×1) SURFACE

1999 ◽  
Vol 06 (06) ◽  
pp. 1151-1157 ◽  
Author(s):  
L. DUDA ◽  
L. S. O. JOHANSSON ◽  
B. REIHL ◽  
H. W. YEOM ◽  
S. HARA ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Synchrotron Radiation ◽  
Binding Energy ◽  
Brillouin Zone ◽  
Surface State ◽  
Electronic States ◽  
Dangling Bond ◽  
Poor Agreement ◽  
Bond State ◽  
Surface Brillouin Zone

We have investigated the electronic structure of the single-domain 3C–SiC(001)(2×1) using angle-resolved photoemission and synchrotron radiation. Two different surface-state bands are clearly identified within the bulk bandgap. The upper band has a binding energy of 1.4 eV at the center of the surface Brillouin zone (SBZ) and shows a weak dispersion of 0.3 eV in the [Formula: see text] direction, but is nondispersive in the perpendicular direction. It has a polarization dependence suggesting a pz character, as expected for a Si dangling-bond state. The second band is located at 2.4 eV binding energy and is nondispersive. The weak or nonexistent dispersions suggest very localized electronic states at the surface and show poor agreement with calculated dispersions for the proposed models for the 2×1 and c(4×2) reconstructions.

Empirical Pseudopotential and Full-Brillouin-Zone k · p Electronic Structure of CdTe, HgTe, and Hg1−x Cd x Te

2009 ◽  
Vol 38 (8) ◽  
pp. 1717-1725 ◽  
Author(s):  
Michele Penna ◽  
Alberto Marnetto ◽  
Francesco Bertazzi ◽  
Enrico Bellotti ◽  
Michele Goano
Keyword(s):  
Electronic Structure ◽  
Brillouin Zone

scholarly journals Tips in the electronic structure calculation for programmers

2019 ◽  
Author(s):  
Ichio Kikuchi ◽  
Akihito Kikuchi
Keyword(s):  
Electronic Structure ◽  
Brillouin Zone ◽  
Structure Calculation ◽  
Electronic Structure Calculation

In this short notes, we give a concise account of determining sample k-points in the Brillouin zone integration, where we should consider the symmetry of the crystal. The procedure is represented by the pseudo-code.

The Study of Electronic Structure and Optical Properties of 2H-SiC

2014 ◽  
Vol 556-562 ◽  
pp. 535-538
Author(s):  
Fu Chun Zhang ◽  
Hong Wei Cui ◽  
Xing Xiang Ruan ◽  
Wei Hu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Brillouin Zone ◽  
Density Functional ◽  
Valence Band Maximum ◽  
First Principles Calculation ◽  
Density Of State ◽  
Functional Theory ◽  
Band Transition ◽  
Indirect Band Gap

Electronic structure and optical properties of 2H-SiC are calculated by the first-principles calculation based on density functional theory, thus to give out the relation of electronic structure and optical properties of 2H-SiC material in theory. It is theoretically predicated that the 2H-SiC is an indirect band gap semiconductor with all valence band maximum located at Γ point in Brillouin zone and conduction band bottom located at M point of Brillouin zone. The optical property of the 2H-SiC for the band-to-band transition is analyzed by using the calculated band structure and density of state. The result of optical properties shows that obvious dielectric peaks appear in 0~10eV which absorb the band edge to correspond to the ultraviolet band. Therefore, 2H-SiC material maybe become the excellent ultraviolet semiconductor material.

First-Principles Calculation of the Electronic Structure of SrTiO3

2013 ◽  
Vol 750-752 ◽  
pp. 1199-1202
Author(s):  
Jiang Ni Yun ◽  
Tieen Yin ◽  
Zhi Yong Zhang
Keyword(s):  
Electronic Structure ◽  
Brillouin Zone ◽  
First Principles ◽  
Density Functional ◽  
Population Analysis ◽  
Density Difference ◽  
First Principles Calculation ◽  
Cubic Phase ◽  
High Symmetry ◽  
Electronic Density

The electronic structure, band structure, density of states (DOS) and electronic density difference of paraelectric SrTiO3 in the cubic phase were performed by the first-principles calculation based on the density functional theory (DFT). The energy levels of high symmetry points in the Brillouin zone were listed and Mulliken population analysis was performed for valence bond structures. The top valence band of SrTiO3 is at the R point, and the minimum of the conduction bands is at the Γ point. The calculated value for indirect band gap is 1.84eV in the Brillouin zone. As in other perovskite ABO3 ferroelectrics, the population analysis, DOS and electron density difference show that there is a very strong hybridization between the Ti3d and O2p states in the valence bands, which is responsible for the ferroelectricity tendency.

Electronic Structure and Antiferromagnetism in La2CuO4

1987 ◽  
Vol 99 ◽  
Author(s):  
P. A. Sterne ◽  
C. S. Wang ◽  
G. M. Stocks ◽  
W. M. Temmerman
Keyword(s):  
Electronic Structure ◽  
Brillouin Zone ◽  
Antiferromagnetic Order ◽  
Stoichiometric Compound ◽  
Zone Boundary ◽  
Energy Bands ◽  
Brillouin Zone Boundary ◽  
Spin Polarized ◽  
Self Consistent ◽  
Boundary States

ABSTRACTSelf-consistent spin-polarized energy bands have been calculated for tetragonal and orthorhombic La2CuO4. No stable antiferromagnetic order is found in either the stoichiometric compound or oxygen deficient La2CuO3.75. Constraining the occupancy of Brillouin zone boundary states leads to a small antiferromagnetic moment in both systems which is rapidly quenched by Ba doping.

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