Properties of self-assembled Bi nanolines on InAs(100) studied by core-level and valence-band photoemission, and first-principles calculations

2011 ◽  
Vol 83 (24) ◽  
Author(s):  
M. Ahola-Tuomi ◽  
M. P. J. Punkkinen ◽  
P. Laukkanen ◽  
M. Kuzmin ◽  
J. Lång ◽  
...  
Keyword(s):  
Valence Band ◽  
First Principles ◽  
Core Level ◽  
First Principles Calculations ◽  
Self Assembled

A study on adatom transport through (√3 × √3)–R30°–CH3S self-assembled monolayers on Au(111) using first principles calculations

2014 ◽  
Vol 16 (42) ◽  
pp. 23067-23073 ◽  
Author(s):  
D. Paulius ◽  
D. Torres ◽  
F. Illas ◽  
W. E. Archibald
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Self Assembled Monolayers ◽  
First Principles Calculations ◽  
Electrical And Optical Properties ◽  
Assembled Monolayers ◽  
Self Assembled

Self-assembled monolayers on Au(111) have outstanding chemical, electrical, and optical properties, and Au adatoms seem to play a key role in these properties.

Interface States in SiO2/4H-SiC(0001) Interfaces from First-Principles: Effects of Si-Si Bonds and of Nitrogen Atom Termination

2005 ◽  
Vol 483-485 ◽  
pp. 573-576 ◽  
Author(s):  
Toshiharu Ohnuma ◽  
Hidekazu Tsuchida ◽  
Tamotsu Jikimoto ◽  
Atsumi Miyashita ◽  
Masahito Yoshikawa
Keyword(s):  
Nitrogen Atom ◽  
Valence Band ◽  
First Principles ◽  
Interface States ◽  
Band Edge ◽  
Valence Band Edge ◽  
First Principles Calculations ◽  
Dangling Bond

First-principles calculations for the abrupt SiO2/4H-SiC interfaces accounting for Si-Si bonding and Nitrogen atom termination have been performed. Interface states due to Si-Si bonds appear at the valence band edge. Interface states at the midgap vanish when N atom terminates the Si dangling bond, but the interface states arising from the Si-N bonds appear at the valence band edge at the same time.

Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2

2009 ◽  
Vol 1166 ◽  
Author(s):  
Dmitri Volja ◽  
Marco Fornari ◽  
Boris Kozinsky ◽  
Nicola Marzari
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Valence Band ◽  
Power Factor ◽  
First Principles ◽  
First Principles Calculations ◽  
Wannier Functions ◽  
Effective Masses ◽  
Fundamental Cause ◽  
Parabolic Dispersion

AbstractElectronic properties of ternary skutterudites AX3/2Y3/2 (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb3. Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.

scholarly journals Core electron binding energies of adsorbates on Cu(111) from first-principles calculations

2018 ◽  
Vol 20 (48) ◽  
pp. 30403-30411 ◽  
Author(s):  
J. Matthias Kahk ◽  
Johannes Lischner
Keyword(s):  
Binding Energy ◽  
First Principles ◽  
Binding Energies ◽  
Core Level ◽  
First Principles Calculations ◽  
Core Electron ◽  
Core Level Binding Energy ◽  
Electron Binding Energies ◽  
Electron Binding

C1s and O1s core level binding energy shifts have been calculated for various adsorbates on Cu(111) using the ΔSCF method.

scholarly journals Transformation of the Topological Phase and the Edge Modes of Double-Bilayer Bismuthene with Inter-Bilayer Spacing

Crystals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 266 ◽  
Author(s):  
Huanzhi Hu ◽  
Zhibin Shi ◽  
Peng Wang ◽  
Weiping Zhou ◽  
Tai-Chang Chiang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Valence Band ◽  
Conduction Band ◽  
Topological Insulator ◽  
First Principles ◽  
Topological Phase ◽  
First Principles Calculations ◽  
Topological Phase Transition ◽  
Band Inversion ◽  
Band Insulator

The transformations of the topological phase and the edge modes of a double-bilayer bismuthene were investigated with first-principles calculations and Green’s function as the inter-bilayer spacing increased from 0 Å to 10 Å. At a critical spacing of 2 Å, a topological phase transition from a topological insulator to a band insulator resulting from a band inversion between the highest valence band and the second lowest conduction band, was observed, and this was understood based on the particular orbital characters of the band inversion involved states. The edge modes of double-bilayer bismuthene survived the phase transition. When d was 2 Å < d < 4 Å, the interaction between the edge modes of two separated bismuthene bilayers induced an anti-crossing gap and resulted in a trivial band connection. At and beyond 4 Å, the two bilayers behavior decoupled entirely. The results demonstrate the transformability of the topological phase and the edge modes with the inter-bilayer spacing in double-bilayer bismuthene, which may be useful for spintronic applications.

Electric fields at the SiC/AlN and SiC/GaN polar interfaces

2000 ◽  
Vol 639 ◽  
Author(s):  
Morad Rouhani Laridjani ◽  
Pierre Masri ◽  
Jacek A. Majewski
Keyword(s):  
Electronic Properties ◽  
Valence Band ◽  
Electric Fields ◽  
Mixed Layer ◽  
First Principles ◽  
Type I ◽  
First Principles Calculations ◽  
Interface Charges ◽  
Structural And Electronic Properties

ABSTRACTWe present first-principles calculations of structural and electronic properties of heterovalent SiC/AlN and SiC/GaN heterostructures with wurtzite AlN and GaN films pseudomorphically grown on the 6H-SiC and 3C-SiC substrates along the c-axis. We have investigated reconstructed stoichiometric interfaces consisting of one mixed layer with various lateral arrangements. The preferred bonding configurations of the reconstructed interfaces are found to be Si-N and Ga-C. The calculated valence band discontinuities for SiC/AlN and SiC/GaN heterostructures lie in the range of 1.5 - 2.3 eV and 0.4 - 1.4 eV, respectively. The SiC/AlN heterostructures are predicted to be of type I, whereas SiC/GaN heterostructures can be of type I or II. The polarization induced interface charges are of the order of 4.8 × 1012cm−2 and 0.7 × 1012 cm−2 in SiC/AlN and SiC/GaN junctions, respectively.

Lead monoxide: a two-dimensional ferromagnetic semiconductor induced by hole-doping

2017 ◽  
Vol 5 (18) ◽  
pp. 4520-4525 ◽  
Author(s):  
Yao Wang ◽  
Qingyun Zhang ◽  
Qian Shen ◽  
Yingchun Cheng ◽  
Udo Schwingenschlögl ◽  
...  
Keyword(s):  
Valence Band ◽  
First Principles ◽  
Ferromagnetic Semiconductor ◽  
Band Edge ◽  
Hole Doping ◽  
Valence Band Edge ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Hove Singularity ◽  
Lead Monoxide

We employ first-principles calculations to demonstrate ferromagnetic ground states for single- and multi-layer lead monoxide (PbO) under hole-doping, originating from a van Hove singularity at the valence band edge.

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