Analytic Environment-Dependent Tight-Binding Bond Integrals: Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>MoSi</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Nguyen-Manh, D.; Pettifor, D. G.; Vítek, V.

doi:10.1103/physrevlett.85.4136

Cited by 70 publications

(100 citation statements)

References 24 publications

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“…This formula has been derived in [6] assuming that the screening is due to the s valence electrons only, and is exact up to three-member rings of s valent atoms; the screening by more localized p and d valence electrons is much weaker.…”

Section: Theorymentioning

confidence: 99%

“…between atoms i and j, can be obtained by inverting (I + O) using Green's function method and Lanczos recursion [10] up to the third level [6]. This function reflects the fact that the two-center bond integral between atoms i and j is altered due to the environment of the i-j bond, so that its screened value is given as…”

Section: Theorymentioning

confidence: 99%

“…The screening function can be expressed in terms of second and third moments, µ 2 and µ 3 , of the overlap matrix O, interference contribution c 1 , defined in [6], and elements of the overlap matrix, O l ′ l τ , namely…”

Section: Theorymentioning

confidence: 99%

“…Several studies have shown that the effects of non-orthogonality can be to a good approximation accounted for by environmental dependence of the two-center TB parameters [4,5]. For this reason a new Z6.3.1 screened bond-order potential (SBOP) formalism, which includes non-orthogonality via analytic concept of a screening function, has recently been developed [6].…”

Section: Introductionmentioning

confidence: 99%

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Bond-Order Potentials with Analytic Environment-Dependent Tight-Binding Integrals: Application to BCC Molybdenum

et al. 2000

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We present a new Screened Bond-Order Potential (SBOP) for molybdenum in which the environmental dependence of two-center tight-binding bond integrals has been implemented via a recently developed analytic expression. These bond integrals reproduce very well the numerical ab-intio values of screened LMTO bond integrals. In particular, they display the large discontinuity in ddpi between the first and second nearest neighbor of the bcc lattice whereas they do not show any discontinuity in ddsigma. This dependence can be traced directly to the angular character of the analytic screening function and is shown to be critical for the behavior of the second nearest neighbor force constants. The new BOP eliminates the problem of the very soft T2 phonon mode at the N point that is found in most two-center tight-binding models. Preliminary study of the core structure of 1/2<111> screw dislocations performed using SBOP indicates that the core is narrower and less asymmetric than structures found in previous studies, in agreement with recent ab-initio calculations. Comments ABSTRACTWe present a new Screened Bond-Order Potential (SBOP) for molybdenum in which the environmental dependence of two-center tight-binding bond integrals has been implemented via a recently developed analytic expression. These bond integrals reproduce very well the numerical ab-intio values of screened LMTO bond integrals. In particular, they display the large discontinuity in ddπ between the first and second nearest neighbor of the bcc lattice whereas they do not show any discontinuity in ddσ. This dependence can be traced directly to the angular character of the analytic screening function and is shown to be critical for the behavior of the second nearest neighbor force constants. The new BOP eliminates the problem of the very soft T2 phonon mode at the N point that is found in most two-center tight-binding models. Preliminary study of the core structure of 1/2<111> screw dislocations performed using SBOP indicates that the core is narrower and less asymmetric than structures found in previous studies, in agreement with recent ab-initio calculations.

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Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Bond-Order Potentials with Analytic Environment-Dependent Tight-Binding Integrals: Application to BCC Molybdenum

et al. 2000

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“…S ij is a fitted empirical screening function that reduces the strength of the bonding between a given pair of atoms i and j due to the presence of neighbouring atoms k in the vicinity of the bond. Very recently we have derived the analytic form of this screening function by starting from a non-orthogonal TB representation [22]. We have used BOP theory to find the inverse nonorthogonality matrix, ðI þ OÞ À1 , by analogy with our previous derivation of the Green's function matrix, ðEI À H Þ À1 .…”

mentioning

confidence: 99%

Bond-order potentials: bridging the electronic to atomistic modelling hierarchies

Pettifor

Oleinik

Nguyen-Manh

et al. 2002

Computational Materials Science

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Novel analytic bond-order potentials (BOPs) may be derived for atomistic simulations by coarse-graining the electronic structure within the orthogonal two-centre tight-binding (TB) representation. We show that these BOPs allow the concept of single, double, triple and conjugate bonds in carbon systems to be quantified, so that they provide the first 'classical' interatomic potentials that handle both structural differentiation and radical formation naturally within their remit. Finally, we indicate that this recently developed BOP formalism allows explicit, analytic expressions for the environmental dependence of the TB bond integrals to be derived, thereby providing a systematic methodology for bridging from the electronic to atomistic modelling hierarchies. Ó

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Tight‐binding parameters from the full‐potential linear muffin‐tin orbital method: A feasibility study on NiAl

Djajaputra

Cooper

2003

Physica Status Solidi (b)

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We have examined a method of direct extraction of accurate tight-binding parameters from an ab-initio band-structure calculation. The linear muffin-tin potential method, in its full-potential implementation, has been used to provide the hamiltonian and overlap matrix elements in the momentum space. These matrix elements are Fourier transformed to real space to produce the tight-binding parameters. The feasibility of this method has been tested on the intermetallic alloy NiAl, using spd orbitals for each atom. The parameters generated for this alloy have been used as input to a real-space calculation of the local density of states using the recursion method.

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Analytic Environment-Dependent Tight-Binding Bond Integrals: Application toMoSi2

Cited by 70 publications

References 24 publications

Bond-Order Potentials with Analytic Environment-Dependent Tight-Binding Integrals: Application to BCC Molybdenum

Bond-Order Potentials with Analytic Environment-Dependent Tight-Binding Integrals: Application to BCC Molybdenum

Bond-order potentials: bridging the electronic to atomistic modelling hierarchies

Tight‐binding parameters from the full‐potential linear muffin‐tin orbital method: A feasibility study on NiAl

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