scholarly journals Evolution of Dirac Cone in Disclinated Graphene

2018 ◽  
Vol 57 (2) ◽  
pp. 137-142 ◽  
Author(s):  
M.A. Rozhkov ◽  
A.L. Kolesnikova ◽  
I. Hussainova ◽  
M.A. Kaliteevskii ◽  
T.S. Orlova ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Md Simulation ◽  
Dirac Cone ◽  
Electronic Band ◽  
Functional Theory ◽  
Periodic Distribution ◽  
Electronic Band Structures

Abstract Graphene crystals, containing arrays of disclination defects, are modeled and their energies are calculated using molecular dynamics (MD) simulation technique. Two cases are analyzed in details: (i) pseudo-graphenes, which contain the alternating sign disclination ensembles and (ii) graphene with periodic distribution of disclination quadrupoles. Electronic band structures of disclinated graphene crystals are calculated in the framework of density functional theory (DFT) approach. The evolution of the Dirac cone and magnitude of band gap in the band structure reveal a dependence on the density of disclination quadrupoles and alternating sign disclinations. The electronic properties of graphene with disclination ensembles are discussed.

Surface-dependent band structure variations and bond-level deviations of Cu2O

2021 ◽  
Author(s):  
Chih Shan Tan ◽  
Michael H. Huang
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Dft Calculations ◽  
Density Functional ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures

Density functional theory (DFT) calculations have been performed on 1 to 9 layers of Cu2O (100), (111), and (110) planes to further understand the electronic band structures and the origin...

scholarly journals The Magnetic Band-Structures of Ordered PtxFe1−x, PtxCo1−x, and PtxNi1−x (x = 0.25, 0.50, and 0.75)

2020 ◽  
Vol 6 (4) ◽  
pp. 61
Author(s):  
Ian Shuttleworth
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Symmetry ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Ni Alloys ◽  
Spin Polarized ◽  
Electronic Band Structures

The electronic band structures of the ordered L12 and L10 phases of the PtxM1−x (M = Fe, Co and Ni) alloys were investigated using spin-polarized density functional theory (DFT). The relative contributions of both itinerant (Stoner) and localized magnetism at the high-symmetry k-points were determined and discussed qualitatively. Significant directional effects were identified along the A and R directions of the L10 and L12 alloys, respectively, and are discussed in terms of charge channeling effects.

Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study

2013 ◽  
Vol 113 (6) ◽  
pp. 063517 ◽  
Author(s):  
Ming-Hsien Lee ◽  
Po-Liang Liu ◽  
Yung-An Hong ◽  
Yen-Ting Chou ◽  
Jia-Yang Hong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures

scholarly journals Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2 monolayers and BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 42-52
Author(s):  
M. Munawar ◽  
M. Idrees ◽  
Iftikhar Ahmad ◽  
H. U. Din ◽  
B. Amin
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Electronic Band Structure ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Heterostructures ◽  
Electronic Band ◽  
Functional Theory

Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

scholarly journals Structural Analysis, Phase Stability, Electronic Band Structures, and Electric Transport Types of (Bi2)m(Bi2Te3)n by Density Functional Theory Calculations

2021 ◽  
Vol 11 (23) ◽  
pp. 11341
Author(s):  
Sungjin Park ◽  
Byungki Ryu ◽  
SuDong Park
Keyword(s):  
Density Functional Theory ◽  
Phase Stability ◽  
Thermoelectric Materials ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Electric Transport ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures

Thermoelectric power generation is a promising candidate for automobile energy harvesting technologies because it is eco-friendly and durable owing to direct power conversion from automobile waste heat. Because Bi−Te systems are well-known thermoelectric materials, research on (Bi2)m(Bi2Te3)n homologous series can aid the development of efficient thermoelectric materials. However, to the best of our knowledge, (Bi2)m(Bi2Te3)n has been studied through experimental synthesis and measurements only. Therefore, we performed density functional theory calculations of nine members of (Bi2)m(Bi2Te3)n to investigate their structure, phase stability, and electronic band structures. From our calculations, although the total energies of all nine phases are slightly higher than their convex hulls, they can be metastable owing to their very small energy differences. The electric transport types of (Bi2)m(Bi2Te3)n do not change regardless of the exchange–correlation functionals, which cause tiny changes in the atomic structures, phase stabilities, and band structures. Additionally, only two phases (Bi8Te9, BiTe) became semimetallic or semiconducting depending on whether spin–orbit interactions were included in our calculations, and the electric transport types of the other phases were unchanged. As a result, it is expected that Bi2Te3, Bi8Te9, and BiTe are candidates for thermoelectric materials for automobile energy harvesting technologies because they are semiconducting.

Molecular Docking, Drug-Likeness and ADMET Analysis, Application of Density Functional Theory (DFT) and Molecular Dynamics (MD) Simulation to the Phytochemicals from Withania Somnifera as a Potential Antagonist of Estrogen Receptor Alpha (ER-α)

2020 ◽  
Vol 16 ◽  
Author(s):  
Alamgir Hossain
Keyword(s):  
Breast Cancer ◽  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Estrogen Receptor ◽  
Molecular Docking ◽  
Density Functional ◽  
Estrogen Receptor Alpha ◽  
Md Simulation ◽  
Withania Somnifera ◽  
Functional Theory

Introduction: Breast cancer is one of the leading causes of death of women every year. Estrogen receptor alpha (ER-α) is an important pathway that is responsible for the development of breast cancer. Tamoxifen is the most commonly used to treat breast cancer. But the main drawback of using the drug is that it increases the risk of uterine cancer, stroke,and pulmonary embolism. Methods: In this research, the in-silico approach was followed to get the anticancer agent from Withania somnifera as the root extract of the plant is active against breast cancer. For this, 15 bioactive molecules were subjected to molecular docking and got 9 molecules comparing the consensus binding affinity of H3B-9224. Results: After rescoring, drug-likeness analysis, and ADMET analysis of the molecules were done and 3 molecules remained. These 3 molecules showed good ADMET properties which arecrucial requirements in the drug discovery process. Their activity was checked by applying density functional theory (DFT) and all of them showed good reactivity. Their binding interaction was also evaluated. Conclusion: Finally, the stability of those molecules checked by applying molecular dynamics (MD) simulation. After this simulation, 2 molecules remained that had good stability with the protein during the simulation period.

A BN analog of two-dimensional triphenylene-graphdiyne: stability and properties

Nanoscale ◽  
2019 ◽  
Vol 11 (18) ◽  
pp. 9000-9007 ◽  
Author(s):  
Imran Muhammad ◽  
Huanhuan Xie ◽  
Umer Younis ◽  
Yu Qie ◽  
Waseem Aftab ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Two Dimensional ◽  
Electronic Band ◽  
Functional Theory ◽  
The Stability ◽  
First Time ◽  
Recent Synthesis

Motivated by the feasibility of hybridizing C- and BN-units as well as the recent synthesis of a triphenylene-graphdiyne (TpG) monolayer, for the first time we explore the stability and electronic band structure of a Tp-BNyne monolayer composed of C-chains and the BN analog of triphenylene (Tp-BNyne) by using density functional theory.

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