La induced Si3 trimer bilayer on Si(111) surface

2021 ◽  
Author(s):  
Jun-Shuai Chai ◽  
Guang Yang ◽  
Jing Xu ◽  
Wenwu Wang ◽  
Li-Fang Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Unit Cell ◽  
First Principles Calculations ◽  
Surface Unit ◽  
Surface Unit Cell

Using first-principles calculations, we identify a robust (√3 × √3)R30° reconstruction of Si3 trimer bilayer on Si(111) surface with a La coverage of 2/3 monolayer. In each surface unit cell,...

Molecular Dynamics Simulations of Low-Energy Ion/Surface Interactions During Vapor Phase Crystal Growth: 10 eV Si Incident on Si(001)2×1

1989 ◽  
Vol 157 ◽  
Author(s):  
M. Kitabatake ◽  
P. Fons ◽  
J. E. Greene
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Unit Cell ◽  
Many Body ◽  
Energy Redistribution ◽  
Surface Unit ◽  
Phase Crystal ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Surface Unit Cell

ABSTRACTMolecular dynamics simulations, utilizing the Tersoff many-body potential, were used to investigate the effects of 10 eV Si atom bombardment of a (001)2×1 terminated Si lattice. The irradiation events were initiated at an array of points in the primitive surface unit cell. Each event was followed to determine kinetic energy redistribution in the lattice as a function of time, projectile and lattice atom trajectories, and the nature, number, and depth of residual defects. Dimer breaking, epitaxial growth, position exchange, and the formation of residual hexagonal and split interstitials were observed. There were no residual vacancies. Impact points leading to each of the above results clustered in distinctly different regions of the surface unit cell. Bulk interstitials were annealed out over time scales corresponding to monolayer deposition during Si MBE.

A New Heusler Alloy of V2NiGa: A First-Principles Study

2013 ◽  
Vol 710 ◽  
pp. 174-177
Author(s):  
Lei Feng ◽  
Fei Wang ◽  
Ju Gao ◽  
Jin Zhi Yin ◽  
Xiu Yan Luo
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Magnetic Moments ◽  
Unit Cell ◽  
Total Magnetic Moment ◽  
Type Structure ◽  
First Principles Calculations ◽  
Band Structures

A new Heusler alloyV2NiGawith Hg2CuTi-type structure was investigated by first-principles calculations. The band structures and magnetic properties have been studied. The alloy has a total magnetic moment of 1.05μBper unit cell on first-principles calculations which is in agreement with theSlaterPauling(SP) rule. The magnetic moments ofV(1) atom andV(2) atom are 1.28μBand-0.44μBrespectively, so the alloy is a ferrimagnetism.

Chemical Bonding and Pseudogap in Zn- and Cd-based Compounds with Complex Hexagonal Structures

2003 ◽  
Vol 805 ◽  
Author(s):  
Y. Ishii ◽  
K. Nozawa ◽  
T. Fujiwara
Keyword(s):  
Fermi Level ◽  
Density Of States ◽  
Chemical Bonding ◽  
First Principles ◽  
Electronic Structures ◽  
Unit Cell ◽  
First Principles Calculations ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Crystal Orbital

ABSTRACTElectronic structures of hexagonal Zn-Mg-Y and Cd58Y13 compounds are studied by first-principles calculations. Both of the systems show deep pseudogap in the electronic density of states near the Fermi level and considered to be stabilized electronically. To illustrate bonding nature of electronic wavefunctions, the crystal orbital Hamilton population (COHP) is calculated for neighboring pairs of atoms in the unit cell. It is found that the bonding nature is changed from bonding to anti-bonding almost exactly at the Fermi level for Zn-Zn and Cd-Cd bonds. On the contrary, for Zn/Cd-Y bonds, both of the states below and above the pseudogap behave as bonding ones. Possible effects of the p-d hybridization are discussed.

scholarly journals First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes

2017 ◽  
Vol 33 (3) ◽  
Author(s):  
Duy Pham Ba ◽  
Huy Duy Nguyen ◽  
Cong Thanh Bach
Keyword(s):  
Electronic Structure ◽  
Fuel Cell ◽  
Fermi Level ◽  
Solid Oxide Fuel Cell ◽  
First Principles ◽  
Unit Cell ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
First Principles Calculations ◽  
Metallic Behavior

First-principles calculations based on the density functional theory are used to study the electronic structure of LaNiO3 perovskite for application of cathode material in solid oxide fuel cell. Our results show that bulk LaNiO3 exhibits metallic behavior. For 1x1x1 LaNiO3 unit cell, increasing in-plane strain leads to the increase in the density of states (DOS) at the Fermi level. On the other hand, the DOS at the Fermi level for 2x2x2 LaNiO3 supercell first increases with the strain up to 3% and then decreases for larger values of the strain. The difference between the electronic structure of the 2x2x2 supercell and that of the 1x1x1 unit cell is attributed to the rotations of NiO6 octahedra.

scholarly journals Independently Tunable Closely Spaced Triband Frequency Selective Surface Unit Cell using the Third Resonant Mode of Split Ring Slots

IEEE Access ◽  
2021 ◽  
pp. 1-1
Author(s):  
Henry Fabian-Gongora ◽  
Alexander E. Martynyuk ◽  
Jorge Rodriguez-Cuevas ◽  
Lourdes Martinez-Lopez ◽  
Rosalba Martinez-Lopez ◽  
...  
Keyword(s):  
Frequency Selective Surface ◽  
Resonant Mode ◽  
Unit Cell ◽  
Split Ring ◽  
The Third ◽  
Surface Unit ◽  
Frequency Selective ◽  
Surface Unit Cell
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