Tight-Binding Hamiltonians for Carbon and Silicon

1997 ◽  
Vol 491 ◽  
Author(s):  
D. A. Papaconstantopoulos ◽  
M. J. Mehl ◽  
S. C. Erwin ◽  
M. R. Pederson
Keyword(s):  
Band Structure ◽  
Total Energy ◽  
Elastic Constants ◽  
First Principles ◽  
Equations Of State ◽  
Tight Binding ◽  
First Principles Calculations ◽  
Energy Bands ◽  
Tight Binding Method ◽  
Correct Energy

ABSTRACTWe demonstrate that our tight-binding method - which is based on fitting the energy bands and the total energy of first-principles calculations as a function of volume - can be easily extended to accurately describe carbon and silicon. We present equations of state that give the correct energy ordering between structures. We also show that quantities that were not fitted, such as elastic constants and the band structure of C60, can be reliably obtained from our scheme.

Dirac–Weyl semimetal phase in noncentrosymmetric transition metal monochalcogenides MoTe and WTe

2019 ◽  
Vol 7 (39) ◽  
pp. 12151-12159 ◽  
Author(s):  
Lijun Meng ◽  
Jiafang Wu ◽  
Yizhi Li ◽  
Jianxin Zhong
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Tight Binding ◽  
Low Energy ◽  
Effective Model ◽  
First Principles Calculations ◽  
Topological Properties ◽  
Weyl Semimetal ◽  
Tight Binding Method

We investigated the topological properties of hexagonal transition metal monochalcogenides (TMMs) MoTe and WTe by combining first-principles calculations, the Wannier-based tight-binding method and the low energy k·p effective model.

First-Principles Calculations of the Elastic Properties of the Nickel-Based L12 Intermetallics

1995 ◽  
Vol 408 ◽  
Author(s):  
D. Iotova ◽  
N. Kioussis ◽  
S. P. Lim ◽  
S. Sun ◽  
R. Wu
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Elastic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Anisotropy Factor ◽  
Full Potential ◽  
First Principles Calculations ◽  
Linear Muffin Tin Orbital

AbstractThe elastic constants of the L12-type ordered nickel-based intermetallics Ni3X (X = Mn, Al, Ga, Si, Ge), have been calculated by means of ab initio total-energy electronic structurecalculations based on the full-potential linear-muffin-tin-orbital (FLMTO) method. Theorigins in the electronic structure of the variation of the elastic constants, bulk and shearmoduli are investigated across the series, and the effects of the anisotropy of bonding chargedensity on the shear anisotropy factor and the degree of ductility is discussed.

Transferable Total Energy Parametrization for Metals

1992 ◽  
Vol 291 ◽  
Author(s):  
M. Sigalas ◽  
D.A. Papaconstantopoulos
Keyword(s):  
Total Energy ◽  
Elastic Constants ◽  
First Principles ◽  
Tight Binding ◽  
Pair Potential ◽  
Full Potential ◽  
Potential Term ◽  
Order Polynomial ◽  
Total Energies ◽  
Good Agreement

ABSTRACTWe have investigated total energy expressions that consist of a term describing the eigenvalue sum and a pair potential term. Such expressions can be used to fit the results of first principles total energy calculations at given structures, and then obtain the total energy of another configuration of atoms avoiding the complexity of further ab initio calculations.In this work we present a method of fitting APW total energy results to a non-orthogonal tight-binding Hamiltonian from which the sum of the eigenvalues is derived and to a pair potential represented by a 5th order polynomial. We fit total energies for the fee and bec structures and we then obtain the elastic constants Cij in good agreement with both full potential LAPW calculations and experiment. We present results of this method for Ir.

FIRST-PRINCIPLES HIGH-PRESSURE ELASTIC AND THERMODYNAMIC PROPERTIES OF TANTALUM

2011 ◽  
Vol 25 (10) ◽  
pp. 1393-1407 ◽  
Author(s):  
JING-HE WU ◽  
XIAN-LIN ZHAO ◽  
YOU-LIN SONG ◽  
GUO-DONG WU
Keyword(s):  
Thermodynamic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Equations Of State ◽  
Debye Model ◽  
Thermal Expansivity ◽  
Orbital Method ◽  
Full Potential ◽  
Body Centered Cubic ◽  
Theoretical Results

The all-electron full-potential linearized muffin-tin orbital method, by means of quasi-harmonic Debye model, is applied to investigate the elastic constant and thermodynamic properties of body-centered-cubic tantalum (bcc Ta). The calculated elastic constants of bcc Ta at 0 K is consistent with the previous experimental and theoretical results. Our calculations give the correct trends for the pressure dependence of elastic constants. By using the convenient quasi-harmonic Debye model, we refined the thermal equations of state. The thermal expansivity and some other thermal properties agree well with the previous experimental and theoretical results.

First-Principles Investigation on Elastic Constants of TiN under High Pressure

2013 ◽  
Vol 802 ◽  
pp. 109-113
Author(s):  
Kittiya Prasert ◽  
Pitiporn Thanomngam ◽  
Kanoknan Sarasamak
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
Local Density ◽  
Ambient Pressure ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Shear Distortion ◽  
Calculated Lattice Parameter

Elastic constants of NaCl-type TiN under pressure were investigated by first-principles calculations within both local density approximation (LDA) and Perdew-Burke-Ernzerhof generalized-gradient approximation (PBE-GGA). At ambient pressure, the calculated lattice parameter, bulk modulus, and elastic constants of NaCl-type TiN are in well agreement with other available values. Under pressure, all elastic constants,C11,C12, andC44, are found to increase with pressure.C11, which is related to the longitudinal distortion, increases rapidly with pressure whileC12andC44which are related to the transverse and shear distortion, respectively, are much less sensitive to pressure.

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