First-principle study of electronic structure of Sn-doped amorphous In2O3 and the role of O-deficiency

2012 ◽  
Vol 12 ◽  
pp. S25-S28 ◽  
Author(s):  
Maengsuk Kim ◽  
Il Joon Kang ◽  
Chul Hong Park
Keyword(s):  
Electronic Structure ◽  
First Principle

Atomic-Scale Imaging

2021 ◽  
pp. 187-234
Author(s):  
C. Julian Chen
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Fermi Level ◽  
Electronic States ◽  
Atomic Scale ◽  
Atomic Resolution ◽  
First Principle ◽  
Spin Polarized ◽  
Quantitative Explanation

This chapter discusses the imaging mechanism of STM and AFM at the atomic scale. Experimental facts show that at atomic resolution, tip electronic states play a key role. Analytic theoretical treatments provide quantitative explanation of the effect of the tip electronic states. On transition-metal tips, first-principle studies unanimously show that d-type tip electronic states dominate the Fermi-level DOS. First-principle studies of the combined tip-sample systems show that for both STM and AFM, the p- and d-type tip electronic states are the keys to understanding the atomic-scale images. The case of spin-polarized STM and the chemical identification of surface atoms are also discussed in terms of tip electronic structure. The chapter concludes with discussions of experimental verifications of the reciprocity principle: at atomic resolution, the role of tip electronic states and the sample electronic states are interchangeable.

Freedom and Responsibility in Neoplatonist Thought

2020 ◽  
Author(s):  
Ursula Coope
Keyword(s):  
First Principle ◽  
Human Beings ◽  
Human Soul ◽  
The One ◽  
Freedom And Responsibility

The Neoplatonists have a perfectionist view of freedom: an entity is free to the extent that it succeeds in making itself good. Free entities are wholly in control of themselves: they are self-determining, self-constituting, and self-knowing. Neoplatonist philosophers argue that such freedom is only possible for nonbodily things. The human soul is free insofar as it rises above bodily things and engages in intellection, but when it turns its desires to bodily things, it is drawn under the sway of fate and becomes enslaved. This book discusses this notion of freedom, and its relation to questions about responsibility. It explains the important role of notions of self-reflexivity in Neoplatonist accounts of both freedom and responsibility. Part I sets out the puzzles Neoplatonist philosophers face about freedom and responsibility and explains how these puzzles arise from earlier discussions. Part II looks at the metaphysical underpinnings of the Neoplatonist notion of freedom (concentrating especially on the views of Plotinus and Proclus). In what sense (if any) is the ultimate first principle of everything (the One) free? If everything else is under this ultimate first principle, how can anything other than the One be free? What is the connection between freedom and nonbodiliness? Part III looks at questions about responsibility, arising from this perfectionist view of freedom. Why are human beings responsible for their behaviour, in a way that other animals are not? If we are enslaved when we act viciously, how can we be to blame for our vicious actions and choices?

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

scholarly journals Stoichiometry and disorder influence over electronic structure in nanostructured VOx films

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
A. D’Elia ◽  
S. J. Rezvani ◽  
N. Zema ◽  
F. Zuccaro ◽  
M. Fanetti ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Distorted Octahedral Geometry ◽  
Edge Structure ◽  
Distorted Octahedral ◽  
X Ray Absorption ◽  
Complex Matter ◽  
Nanometric Size

AbstractWe present and discuss the role of nanoparticles size and stoichiometry over the local atomic environment of nanostructured VOx films. The samples have been characterized in situ using X-ray absorption near-edge structure (XANES) spectroscopy identifying the stoichiometry-dependent fingerprints of disordered atomic arrangement. In vanadium oxides, the ligand atoms arrange according to a distorted octahedral geometry depending on the oxidation state, e.g. trigonal distortion in V2O3 and tetragonal distortion in bulk VO2. We demonstrate, taking VO2 as a case study, that as a consequence of the nanometric size of the nanoparticles, the original ligands symmetry of the bulk is broken resulting in the coexistence of a continuum of distorted atomic conformations. The resulting modulation of the electronic structure of the nanostructured VOx as a function of the oxygen content reveals a stoichiometry-dependent increase of disorder in the ligands matrix. This work shows the possibility to produce VOx nanostructured films accessing new disordered phases and provides a unique tool to investigate the complex matter.

First principle study on phase stability and electronic structure of YCu

2007 ◽  
Vol 368 (6) ◽  
pp. 495-498 ◽  
Author(s):  
Y.J. Shi ◽  
Y.L. Du ◽  
G. Chen ◽  
G.L. Chen
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principle
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