Density functional theory calculations of the electric-field-induced Dirac cones and quantum valley Hall state in ABA-stacked trilayer graphene

2015 ◽  
Vol 92 (24) ◽  
Author(s):  
Kyu Won Lee ◽  
Cheol Eui Lee
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Trilayer Graphene

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

Tuning the electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers via heteronuclear dihydrogen bonding and electric field control

2016 ◽  
Vol 18 (24) ◽  
pp. 16386-16395 ◽  
Author(s):  
Qiuhua Liang ◽  
Junke Jiang ◽  
Ruishen Meng ◽  
Huaiyu Ye ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dihydrogen Bonding ◽  
Field Control ◽  
Work Functions

The electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers were studied by using density functional theory calculations.

scholarly journals Strain and electric field tunable electronic structure of buckled bismuthene

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39546-39555 ◽  
Author(s):  
Ming-Yang Liu ◽  
Yang Huang ◽  
Qing-Yuan Chen ◽  
Ze-Yu Li ◽  
Chao Cao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory

Based on first-principles density functional theory calculations, we systemically study the properties of two-dimensional buckled single-layer bismuth (b-bismuthene).

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

2014 ◽  
Vol 4 (11) ◽  
pp. 4020-4035 ◽  
Author(s):  
Fanglin Che ◽  
Alyssa J. Hensley ◽  
Su Ha ◽  
Jean-Sabin McEwen
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
External Electric Field ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Field Influence

Density functional theory calculations are performed to examine how an external electric field can alter the reaction pathways on a stepped Ni(211) surface with regard to the decomposition of methyl species.

First-principles calculations of the electronic structure of C20, electric field, and monomer interaction effects

2013 ◽  
Vol 91 (1) ◽  
pp. 81-84
Author(s):  
Aqeel Mohsin Ali
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Relative Stabilities ◽  
The Density Functional Theory ◽  
Field Dependent

The density functional theory calculations are applied for C20 cage fullerenes. Furan, pyrole, and phenylvinyle monomers are made to interact with a C20 cage at the same C position. An electric field was applied with varying strength. Computations were carried out for all cases at the B3LYP/6-31G* level. The structure, energetic, and relative stabilities of the compounds were compared with each other and analyzed. In addition, the electric field dependent and independent electronic transition spectra of the proposed stable neutral C20 cage are investigated.

scholarly journals Density functional theory-based electric field gradient database

2020 ◽  
Vol 7 (1) ◽  
Author(s):  
Kamal Choudhary ◽  
Jaafar N. Ansari ◽  
Igor I. Mazin ◽  
Karen L. Sauer
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Experimental Information ◽  
Spectral Lines ◽  
Functional Theory ◽  
Link Type

Abstract The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly sensitive to the EFG. The EFGs, and by implication NQR frequencies, vary dramatically across materials. Consequently, searching for NQR spectral lines in previously uninvestigated materials represents a major challenge. Calculated EFGs can significantly aid at the search’s inception. To facilitate this task, we have applied high-throughput density functional theory calculations to predict EFGs for 15187 materials in the JARVIS-DFT database. This database, which will include EFG as a standard entry, is continuously increasing. Given the large scope of the database, it is impractical to verify each calculation. However, we assess accuracy by singling out cases for which reliable experimental information is readily available and compare them to the calculations. We further present a statistical analysis of the results. The database and tools associated with our work are made publicly available by JARVIS-DFT (https://www.ctcms.nist.gov/~knc6/JVASP.html) and NIST-JARVIS API (http://jarvis.nist.gov/).

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