scholarly journals First-principles prediction of one-dimensional giant Rashba splittings in Bi-adsorbed In atomic chains

2018 ◽  
Vol 98 (24) ◽  
Author(s):  
Tomonori Tanaka ◽  
Yoshihiro Gohda
Keyword(s):  
First Principles ◽  
One Dimensional ◽  
Atomic Chains

First-principles study of carbon nanothreads derived from five-membered heterocyclic rings: thiophene, furan and pyrrole

2020 ◽  
Author(s):  
Pedro Guerra Demingos ◽  
Naira Maria Balzaretti ◽  
André Muniz
Keyword(s):  
First Principles ◽  
Membered Ring ◽  
One Dimensional ◽  
Aromatic Molecules ◽  
First Principles Study ◽  
Ring Molecules

Carbon nanothreads are one-dimensional materials obtained by controlled compression of aromatic molecules. Benzene and other six-membered ring molecules are normally used as precursors, but recent experiments have shown that carbon...

First-principles study of the quasi-one-dimensional organic-inorganic hybrid perovskites (MV)AI3Cl2 ( MV=methylviologen ; A=Bi,Sb )

2021 ◽  
Vol 104 (7) ◽  
Author(s):  
Chao Wang ◽  
Yunlin Lei ◽  
Winnie Wong-Ng ◽  
Qiang Gu ◽  
Xingxing Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Inorganic Hybrid ◽  
One Dimensional ◽  
First Principles Study

Stability Considerations in Thermoelastic Contact

1980 ◽  
Vol 47 (4) ◽  
pp. 871-874 ◽  
Author(s):  
J. R. Barber ◽  
J. Dundurs ◽  
M. Comninou
Keyword(s):  
Steady State ◽  
Perturbation Method ◽  
Energy Function ◽  
First Principles ◽  
Dimensional Model ◽  
Contact Conditions ◽  
One Dimensional ◽  
Thermoelastic Contact ◽  
The Stability ◽  
Steady State Solutions

A simple one-dimensional model is described in which thermoelastic contact conditions give rise to nonuniqueness of solution. The stability of the various steady-state solutions discovered is investigated using a perturbation method. The results can be expressed in terms of the minimization of a certain energy function, but the authors have so far been unable to justify the use of such a function from first principles in view of the nonconservative nature of the system.

scholarly journals Atomic-scale one-dimensional materials identified from graph theory

2021 ◽  
Author(s):  
Shunning Li ◽  
Zhefeng Chen ◽  
Zhi Wang ◽  
Mouyi Weng ◽  
Jianyuan Li ◽  
...  
Keyword(s):  
Graph Theory ◽  
Structural Information ◽  
Functional Materials ◽  
Atomic Scale ◽  
Computational Techniques ◽  
Electronic Band ◽  
One Dimensional ◽  
Atomic Chains ◽  
Future Data ◽  
Low Dimensional

Abstract The past decades have witnessed an exponential growth in the discovery of functional materials, benefited from our unprecedented capabilities in characterizing their structure, chemistry, and morphology with the aid of advanced imaging, spectroscopic and computational techniques. Among these materials, atomic-scale low-dimensional compounds, as represented by the two-dimensional (2D) atomic layers, one-dimensional (1D) atomic chains and zero-dimensional (0D) atomic clusters, have long captivated scientific interest due to their unique topological motifs and exceptional properties. Their tremendous potentials in various applications make it a pressing urgency to establish a complete database of their structural information, especially for the underexplored 1D species. Here we apply graph theory in combination with first-principles high-throughput calculations to identify atomic-scale 1D materials that can be conceptually isolated from their parent bulk crystals. In total, two hundred and fifty 1D atomic chains are shown to be potentially exfoliable. We demonstrate how the lone electron pairs on cations interact with the p-orbitals of anions and hence stabilize their edge sites. Data analysis of the 2D and 1D materials also reveals the dependence of electronic band gap on the cationic percolation network determined by graph theory. The library of 1D compounds systematically identified in this work will pave the way for the predictive discovery of material systems for quantum engineering, and can serve as a source of stimuli for future data-driven design and understanding of functional materials with reduced dimensionality.

One-dimensional Rashba states in Pb atomic chains on a semiconductor surface

2020 ◽  
Vol 102 (3) ◽  
Author(s):  
A. N. Mihalyuk ◽  
J. P. Chou ◽  
S. V. Eremeev ◽  
A. V. Zotov ◽  
A. A. Saranin
Keyword(s):  
Semiconductor Surface ◽  
One Dimensional ◽  
Atomic Chains

One-dimensional transition metal dihalide nanowires as robust bipolar magnetic semiconductors

Nanoscale ◽  
2020 ◽  
Vol 12 (16) ◽  
pp. 8942-8948
Author(s):  
Xingyi Tan ◽  
Lili Liu ◽  
Hui Xiang ◽  
Gui-Fang Du ◽  
Ao Lou ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Magnetic Semiconductors ◽  
First Principles Calculations ◽  
One Dimensional ◽  
New Family

Herein, a new family of 1D transition metal dihalide (TMCl2) nanowires are proposed by using first-principles calculations.

Theoretical Study of Atoms Filled in Carbon Nanotubes

2016 ◽  
Vol 13 (10) ◽  
pp. 6974-6977
Author(s):  
Shuwen Cui ◽  
Weiwei Liu ◽  
Xiaosong Wang
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Local Density ◽  
First Principles Calculations ◽  
Functional Theory ◽  
One Dimensional ◽  
Local Density Functional Theory ◽  
Foreign Materials

The nano-sized quasi-one dimensional hollow cores of carbon nanotubes make it possible for them to be filled with and wetted by foreign materials. With C, S and Se atoms as example, we have studied the filling and wetting of these atoms into carbon nanotubes from local density functional theory in first principles calculations. The results suggest that the effect of nanotube length is negligible when it exceeds 3.6 Å, there is a relation between nanotube diameter and filling and wetting. Our studies would be important implications for the further use of carbon nanotubes.

Sign in / Sign up

Export Citation Format

Share Document