scholarly journals Электронная структура и диффузия натрия в Na-=SUB=-4-x-=/SUB=-K-=SUB=-x-=/SUB=-Mg(MoO_4)-=SUB=-3-=/SUB=-

2021 ◽  
Vol 63 (10) ◽  
pp. 1605
Author(s):  
Д.В. Суетин ◽  
А.В. Сердцев ◽  
Н.И. Медведева
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Band Gap ◽  
High Temperatures ◽  
Sharp Increase ◽  
Ab Initio Methods ◽  
Two Dimensional ◽  
One Dimensional ◽  
And Migration ◽  
Sodium Diffusion

The electronic structure and sodium diffusion in Na4-xKxMg(MoO4)3 with an alluadite structure have been investigated by ab initio methods. It was found that this molybdate is an insulator with a band gap of 3.5 eV for x = 0.25. The most probable positions of potassium in the sodium sublattice have been determined, and the preferred pathways for sodium migration have been established. It has been shown that the barriers to sodium diffusion in Na4-xKxMg(MoO4)3 significantly depend on the composition, position of potassium, and migration path. The introduction of potassium leads to a significant decrease in the barriers to both one-dimensional (1D) and two-dimensional (2D) sodium diffusion. However, the presence of potassium in 1D channels can hinder the rapid migration of sodium, and a sharp increase in conductivity occurs only at high temperatures due to the order-disorder transition.

scholarly journals Novel graphene-like two-dimensional bilayer germanene dioxide: electronic structure and optical properties

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9633-9639
Author(s):  
Yan-Mei Dou ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Band Gap ◽  
Two Dimensional

Using ab initio calculations, we present a two-dimensional (2D) α-2D-germanene dioxide material with an ideal sp3 bonding network which possesses a large band gap up to 2.50 eV.

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

2005 ◽  
Vol 45 (1) ◽  
pp. 106-114 ◽  
Author(s):  
Tatiana I. Netzeva ◽  
Aynur O. Aptula ◽  
Emilio Benfenati ◽  
Mark T. D. Cronin ◽  
Giuseppina Gini ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Organic Chemicals ◽  
Ab Initio Methods

scholarly journals Electronic structure of reconstructed Au(100): Two-dimensional and one-dimensional surface states

2012 ◽  
Vol 86 (4) ◽  
Author(s):  
S. Bengió ◽  
V. Navarro ◽  
M. A. González-Barrio ◽  
R. Cortés ◽  
I. Vobornik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Surface States ◽  
Two Dimensional ◽  
One Dimensional ◽  
Dimensional Surface

Electronic structure modification in two-dimensional pentagonal PdS2 by external strain

2021 ◽  
Author(s):  
Mridu Sharma ◽  
Ranber Singh
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Valence Band ◽  
Electronic Structures ◽  
Two Dimensional ◽  
Structure Modification ◽  
Indirect Band Gap ◽  
D Orbitals ◽  
External Strain

We investigated the electronic structure modifications in two-dimensional (2D) pentagonal PdS<sub>2</sub> materials by external strains. In the absence of external strain the 2D pentagonal PdS<sub>2</sub> materials are indirect band gap semiconductors. The band gap decreases with an increase in the number of stacking PdS<sub>2</sub> monolayers. The external uniaxial and biaxial strains significantly modify the contributions of p-orbitals of S atoms and d-orbitals of Pd atoms to the conduction and valence band edges. It consequently modify the electronic structures of 2D pentagonal PdS<sub>2</sub> materials. This strain tunability of electronic structures of 2D pentagonal PdS<sub>2</sub> materials may be useful for their electro-mechanical applications.

Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX 2 (X=Se, Te)

2021 ◽  
Author(s):  
Na Qin ◽  
Xian Du ◽  
Yangyang Lv ◽  
Lu Kang ◽  
Zhongxu Yin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Band Gap ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Metal Chalcogenides ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Metal Chalcogenides

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

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