Tight-binding studies of surface effects on electronic structure of CdSe nanocrystals: the role of organic ligands, surface reconstruction, and inorganic capping shells

1999 ◽  
Vol 6 (2) ◽  
pp. 255-267 ◽  
Author(s):  
S. Pokrant ◽  
K.B. Whaley
Keyword(s):  
Electronic Structure ◽  
Surface Reconstruction ◽  
Tight Binding ◽  
Surface Effects ◽  
Organic Ligands ◽  
Cdse Nanocrystals ◽  
Binding Studies

scholarly journals Tight binding studies on the electronic structure of graphene nanoribbons

2009 ◽  
Vol 58 (10) ◽  
pp. 7156
Author(s):  
Hu Hai-Xin ◽  
Zhang Zhen-Hua ◽  
Liu Xin-Hai ◽  
Qiu Ming ◽  
Ding Kai-He
Keyword(s):  
Electronic Structure ◽  
Graphene Nanoribbons ◽  
Tight Binding ◽  
Binding Studies

Accurate Tight-Binding Studies of Antiferromagnetic States in La2CuO4

1988 ◽  
Vol 141 ◽  
Author(s):  
W. E. Pickett ◽  
D. A. Papaconstantopoulos
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Spin Polarization ◽  
Tight Binding ◽  
Antiferromagnetic State ◽  
Exchange Field ◽  
Exchange Splitting ◽  
Binding Studies ◽  
Large Anisotropy ◽  
D Orbitals

AbstractAn accurate tight-binding parametrization of the electronic structure of La2CuO4 is used to investigate the effects of spin polarization of the Cu ion on the band structure and magnetic moment in the antiferromagnetic state. It is found that when an exchange splitting on the d(x2-y2) orbitals is imposed, a gap in the spectrum is obtained, whereas no gap is found if the splitting is imposed on all of the d orbitals or even on both d(x2 -y2) and d(z2) orbitals. This result suggests large anisotropy of the exchange field on the Cu ion.

Surface States in Passivated, Unpassivated and Core/Shell Nanocrystals: Electronic Structure and Optical Properties

2003 ◽  
Vol 789 ◽  
Author(s):  
Garnett W. Bryant ◽  
W. Jaskolski
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Semiconductor Nanocrystals ◽  
Tight Binding ◽  
Surface States ◽  
Surface Effects ◽  
Atomic Scale ◽  
Core Shell ◽  
Binding Theory ◽  
Theoretical Understanding

ABSTRACTSurface effects significantly influence the functionality of semiconductor nanocrystals. A theoretical understanding of these surface effects requires models capable of describing surface details at an atomic scale, passivation with molecular ligands, and few-monolayer capping shells. We present an atomistic tight-binding theory of the electronic structure and optical properties of passivated, unpassivated and core/shell nanocrystals to study these surface effects.

ELECTRONIC STRUCTURE AND ELECTRON-PHONON INTERACTION FOR La2-xMxCuO4 SYSTEMS

1987 ◽  
Vol 01 (03n04) ◽  
pp. 951-955 ◽  
Author(s):  
A.A. Aligia ◽  
K.H. Bennemann ◽  
M. Kulić ◽  
V. Zlatić
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Relative Importance ◽  
Binding Theory ◽  
Phonon Coupling ◽  
Phonon Modes ◽  
Phonon Interaction ◽  
Electron Phonon Interaction ◽  
Electron Phonon Coupling

The electronic properties and the electron-phonon coupling in La2-xMxCuO4 type compounds are studied within the tight-binding theory. Derived expressions for electron-phonon coupling exhibit clearly the relative importance of various phonon modes. The possible role of the breathing type oxygen vibrations in the electronically driven lattice instabilities and superconductivity is discussed as a function of the impurity concentration.

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.

scholarly journals Cystatin M/E (Cystatin 6): A Janus-Faced Cysteine Protease Inhibitor with Both Tumor-Suppressing and Tumor-Promoting Functions

Cancers ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1877
Author(s):  
Gilles Lalmanach ◽  
Mariana Kasabova-Arjomand ◽  
Fabien Lecaille ◽  
Ahlame Saidi
Keyword(s):  
Prognostic Significance ◽  
Tight Binding ◽  
Cysteine Protease Inhibitor ◽  
Tumor Promoter ◽  
Regulatory Mechanisms ◽  
Placental Development ◽  
Cysteine Cathepsins ◽  
Cystatin M

Alongside its contribution in maintaining skin homeostasis and its probable involvement in fetal and placental development, cystatin M/E (also known as cystatin 6) was first described as a tumor suppressor of breast cancer. This review aims to provide an update on cystatin M/E with particular attention paid to its role during tumorigenesis. Cystatin M/E, which is related to type 2 cystatins, displays the unique property of being a dual tight-binding inhibitor of both legumain (also known as asparagine endopeptidase) and cysteine cathepsins L, V and B, while its expression level is epigenetically regulated via the methylation of the CST6 promoter region. The tumor-suppressing role of cystatin M/E was further reported in melanoma, cervical, brain, prostate, gastric and renal cancers, and cystatin M/E was proposed as a biomarker of prognostic significance. Contrariwise, cystatin M/E could have an antagonistic function, acting as a tumor promoter (e.g., oral, pancreatic cancer, thyroid and hepatocellular carcinoma). Taking into account these apparently divergent functions, there is an urgent need to decipher the molecular and cellular regulatory mechanisms of the expression and activity of cystatin M/E associated with the safeguarding homeostasis of the proteolytic balance as well as its imbalance in cancer.

scholarly journals Electronic Structure Engineering Achieved via Organic Ligands in Silicon Nanocrystals

2020 ◽  
Vol 32 (15) ◽  
pp. 6326-6337 ◽  
Author(s):  
Kateřina Dohnalová ◽  
Prokop Hapala ◽  
Kateřina Kůsová ◽  
Ivan Infante
Keyword(s):  
Electronic Structure ◽  
Silicon Nanocrystals ◽  
Organic Ligands ◽  
Structure Engineering
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