Third Neighbor Analytic Tight-Binding Solutions for Electronic Structure of Carbon Nanosystems

Diagonal Matrix ◽

Graphene Sheets ◽

Matrix Elements ◽

Third neighbor analytic tight-binding formulae were obtained for graphene sheets and nanotubes. After fitting the corresponding of-diagonal matrix elements can be used in numerical electronic structure calculations of nanotubes and corrugated graphene.

Surface Segregation Maps Derived from Tight-Binding Ising Model

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.172-174.1008 ◽

2011 ◽

Vol 172-174 ◽

pp. 1008-1015 ◽

Cited By ~ 6

Author(s):

Jean Marc Roussel ◽

Guy Tréglia ◽

Bernard Legrand

Keyword(s):

Experimental Data ◽

Electronic Structure ◽

Ising Model ◽

Surface Energy ◽

Surface Segregation ◽

Tight Binding ◽

Matrix Elements ◽

Metal Element ◽

Surface segregation in transition metals can be analysed within a generalised Ising model,derived from Tight-Binding electronic structure calculations, which identiﬁes three driving forces:the difference in surface energy and atomic volume between the two components and their tendencyto order or phase separate in the bulk. Using this ”three effects” rule, we present here general mapswhich predict the tendency of the solute metal element to segregate (or not) at the surface of a metalmatrix, for the 702 solute/matrix systems that can be formed with transition metal elements. Ourpredictions compare fairly well to the existing ab initio calculations and experimental data availableon these systems. The few exceptions, which mainly concern given matrix elements are discussed indetails.

Development of Problem Solving Environment for Large Scale Electronic Structure Calculations Based on Tight Binding Method

Journal of Convergence Information Technology ◽

10.4156/jcit.vol5.issue4.20 ◽

2010 ◽

Vol 5 (4) ◽

pp. 195-203

Author(s):

Kentaro Takai ◽

Chioko Kaneta ◽

Yuji Uehara ◽

Yoshimasa Kadooka

Keyword(s):

Electronic Structure ◽

Problem Solving ◽

Large Scale ◽

Tight Binding ◽

Problem Solving Environment ◽

Tight Binding Method ◽

WITHDRAWN: Non-primitive rectangular supercells for tight-binding electronic structure calculations

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2008.11.064 ◽

2010 ◽

Author(s):

T.B. Boykin

Keyword(s):

Electronic Structure ◽

Tight Binding ◽

Surface and Interface Electronic Structure Calculations with Empirical Tight Binding Models

Physica Scripta ◽

10.1088/0031-8949/35/4/016 ◽

1987 ◽

Vol 35 (4) ◽

pp. 504-509 ◽

Cited By ~ 25

Author(s):

M C Muñoz ◽

V R Velasco ◽

F Garcia-Moliner

Keyword(s):

Electronic Structure ◽

Tight Binding ◽

Surface And Interface ◽

Binding Models ◽

Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals

Physical Review B ◽

10.1103/physrevb.51.9455 ◽

1995 ◽

Vol 51 (15) ◽

pp. 9455-9464 ◽

Cited By ~ 151

Author(s):

S. Goedecker ◽

M. Teter

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Tight Binding ◽

Localized Orbitals ◽

Electronic structure calculations forPrOs4Sb12filled skutterudite. A theoretical approach using extended Huckel tight-binding method

Physical Review B ◽

10.1103/physrevb.70.045108 ◽

2004 ◽

Vol 70 (4) ◽

Cited By ~ 8

Author(s):

Donald H. Galvan ◽

Cuauhtémoc Samaniego

Keyword(s):

Electronic Structure ◽

Theoretical Approach ◽

Tight Binding ◽

Extended Hückel ◽

Tight Binding Method ◽

Prototype fcc-based binary-alloy phase diagrams from tight-binding electronic-structure calculations

Physical Review B ◽

10.1103/physrevb.36.3161 ◽

1987 ◽

Vol 36 (6) ◽

pp. 3161-3174 ◽

Cited By ~ 49

Author(s):

P. Turchi ◽

M. Sluiter ◽

D. de Fontaine

Keyword(s):

Electronic Structure ◽

Phase Diagrams ◽

Binary Alloy ◽

Tight Binding ◽

Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2013.12.040 ◽

2014 ◽

Vol 356 ◽

pp. 87-94 ◽

Cited By ~ 6

Author(s):

J. Zemen ◽

J. Mašek ◽

J. Kučera ◽

J.A. Mol ◽

P. Motloch ◽

...

Keyword(s):

Electronic Structure ◽

Comparative Study ◽

Magnetic Anisotropy ◽

Ab Initio ◽

Tight Binding ◽

Structure Calculations ◽

Ab Initio Electronic Structure

ELECTRONIC STRUCTURE CALCULATIONS FOR MoSe2 USING EXTENDED HUCKEL TIGHT-BINDING METHOD

Modern Physics Letters B ◽

10.1142/s0217984904006561 ◽

2004 ◽

Vol 18 (01) ◽

pp. 35-44 ◽

Cited By ~ 1

Author(s):

DONALD H. GALVAN

Keyword(s):

Electronic Structure ◽

Density Of States ◽

Population Analysis ◽

Tight Binding ◽

Total Density ◽

Mulliken Population Analysis ◽

Energy Bands ◽

Mulliken Population ◽

To gain insight into the electronic properties of MoSe 2 (molybdenum selenide, also known as drysdallite), electronic structure calculations, total and projected density of states, crystal orbital overlap population and Mulliken population analysis were performed. The calculated energy bands depict a semiconductor behavior with a direct gap (at K) of 0.91 eV and an indirect gap (from Γ to K) of 3.6 eV, respectively. Total and projected density of states provided information about the contribution from each orbital of each atom to the total density of states. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken population analysis corroborates the electron filling of the Mo dz2 orbitals in agreement with another experimental and theoretical results.