Mirror symmetry origin of Dirac cone formation in rectangular two-dimensional materials

2020 ◽  
Vol 22 (12) ◽  
pp. 6619-6625 ◽  
Author(s):  
Xuming Qin ◽  
Yi Liu ◽  
Gui Yang ◽  
Dongqiu Zhao
Keyword(s):  
Band Structure ◽  
Mirror Symmetry ◽  
Density Functional ◽  
Tight Binding ◽  
Coupling Mechanism ◽  
Two Dimensional ◽  
Dirac Cone ◽  
Two Dimensional Materials ◽  
Tight Binding Method ◽  
Cone Formation

The origin of Dirac cone band structure of 6,6,12-graphyne is revealed by a “mirror symmetry parity coupling” mechanism proposed with tight-binding method combined with density functional calculations.

scholarly journals Six-fold symmetry origin of Dirac cone formation in two-dimensional materials

2021 ◽  
Author(s):  
Xuming Qin ◽  
Yi Liu ◽  
Xiaowu Li ◽  
Gui Yang ◽  
Dongqiu Zhao ◽  
...  
Keyword(s):  
Two Dimensional ◽  
Dirac Cone ◽  
Two Dimensional Materials ◽  
Cone Formation

The Dirac Cone in Two-Dimensional Tetragonal Silicon Carbide：Ring Coupling Mechanism

Nanoscale ◽  
2021 ◽  
Author(s):  
Weixiang Kong ◽  
Xiaoliang Xiao ◽  
wangping wang xu ◽  
Rui Wang ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Band Structure ◽  
Coupling Mechanism ◽  
Two Dimensional ◽  
Dirac Cone ◽  
Tetragonal Lattice

The exploration of novel two-Dimensional semimetallic materials is always an attractive topic. We propose a series of two-dimensional silicon carbide with a tetragonal lattice. The band structure of silicon carbide...

scholarly journals Prediction of nodal-line semimetals in two-dimensional black phosphorous films

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Xiaojuan Liu ◽  
Hairui Bao ◽  
Yue Li ◽  
Zhongqin Yang
Keyword(s):  
Fermi Level ◽  
Mirror Symmetry ◽  
Density Functional ◽  
Compressive Strain ◽  
Density Functional Theory Calculations ◽  
Nodal Line ◽  
Two Dimensional ◽  
Functional Theory ◽  
Two Dimensional Materials ◽  
Valence Bands

AbstractSemimetals are a new kind of quantum materials, in which the conduction and valence bands cross each other near the Fermi level. Based on density-functional theory calculations and symmetry analysis, we propose nodal-line semimetals in layered stacked black phosphorus (BP) films which are designed to have a mirror symmetry lying in the BP layer plane and thus rendering them different from the BP film systems previously studied. A closed nodal-line degenerate band can appear around the Fermi level in the BP films after a biaxial compressive strain is applied. The calculated Z2 number of Z2 =  − 1 indicates the robustness of the nodal-line semimetals obtained in the BP films, protected by the in-plane mirror symmetry. Intriguingly, with the increase of the film thickness, a smaller biaxial compressive strain is required to produce the nodal-line semimetals, more accessible in experiments. Our results provide a promising route to carrying out the nodal-line semimetals based on various two-dimensional materials.

Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery

2018 ◽  
Vol 19 (4) ◽  
pp. 746-757 ◽  
Author(s):  
Chien‐Pin Chou ◽  
Aditya Wibawa Sakti ◽  
Yoshifumi Nishimura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Divide And Conquer ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Tight Binding Method ◽  
Li Ion

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

Electronic band structure of silver low-index surfaces: a tight-binding study

2020 ◽  
Vol 98 (5) ◽  
pp. 488-496
Author(s):  
H.J. Herrera-Suárez ◽  
A. Rubio-Ponce ◽  
D. Olguín
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Local Density ◽  
Tight Binding ◽  
Theoretical Data ◽  
Binding Study ◽  
Local Density Of States ◽  
Electronic Band ◽  
Tight Binding Method

We studied the electronic band structure and corresponding local density of states of low-index fcc Ag surfaces (100), (110), and (111) by using the empirical tight-binding method in the framework of the Surface Green’s Function Matching formalism. The energy values for different surface and resonance states are reported and a comparison with the available experimental and theoretical data is also done.

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