<i>Ab initio</i>study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl

Prencipe, Mauro; Zupan, Aleš; Dovesi, Roberto; Aprà, Edoardo; Saunders, V. R.

doi:10.1103/physrevb.51.3391

Cited by 112 publications

(89 citation statements)

References 31 publications

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“…The unit cell was defined with sodium at the (0, 0, 0) position and chlorine at (0, 0, a/2), where a is the lattice constant. In the following, we will repeatedly compare our results to those obtained using the Bloch-orbital-oriented approach of the Torino group reported in [17] for the ground-state properties. For the bandstructure, we performed calculations using the most recent version CRYS-TAL95 of the Torino group [2].…”

Section: Calculations and Resultsmentioning

confidence: 87%

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A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals

Albrecht

Shukla

Dolg

et al. 1998

Chemical Physics Letters

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An ab initio Wannier-function-based approach to electronic groundstate calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock groundstate energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it is demonstrated for sodium chloride, NaCl, using basis sets close to the Hartree-Fock limit. It is demonstrated that the Hartree-Fock band-structure can easily be recovered with the current approach and agrees with the one obtained from a more conventional Bloch-orbital-based calculation. It is argued that the advantage of the present approach lies in its capability to include electron correlation effects for crystalline insulators by means of well-established quantum chemical procedures.

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Section: Calculations and Resultsmentioning

confidence: 87%

“…For the bandstructure, we performed calculations using the most recent version CRYS-TAL95 of the Torino group [2]. In order to establish a strict comparison, we used their most recent basis sets [17], i.e. (15s7p)/[4s3p] for Na and (19s11p)/[5s4p] for Cl.…”

Section: Calculations and Resultsmentioning

confidence: 99%

A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals

Albrecht

Shukla

Dolg

et al. 1998

Chemical Physics Letters

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“…These calculations were performed using the basis set proposed by Prencipe et al 21 in their ab initio HF study of alkali halides. The experimental fcc geometry with lattice constant of 5.07 Å was assumed.…”

Section: B Liclmentioning

confidence: 99%

Ab initioWannier-function-based correlated calculations of Born effective charges of crystallineLi2Oand LiCl

Sony

Shukla

2008

Phys. Rev. B

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In this paper, we have used our recently developed ab initio Wannier-function-based methodology to perform extensive Hartree-Fock and correlated calculations on Li 2 O and LiCl to compute their Born effective charges. Results thus obtained are in very good agreement with the experiments. In particular, for the case of Li 2 O, we resolve a controversy originating in the experiment of Osaka and Shindo ͓Solid State Commun. 51, 421 ͑1984͔͒ who had predicted the effective charge of Li ions to be in the range of 0.58-0.61, a value much smaller compared to its nominal value of unity, thereby, suggesting that the bonding in the material could be partially covalent. We demonstrate that effective charge computed by Osaka and Shindo is the Szigeti charge, and once the Born charge is computed, it is in excellent agreement with our computed value. Mulliken population analysis of Li 2 O also confirms ionic nature of the bonding in the substance.

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“…38,39,43,65,67,68,69,70,71,72,73 Poole et al survey early experimental and theoretical data. 68,69 Recent studies of LiF comprise density functional theory calculations at the LDA level supplemented by an inclusion of correlation effects in terms of the GW approximation.…”

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confidence: 99%

“…68,69 Recent studies of LiF comprise density functional theory calculations at the LDA level supplemented by an inclusion of correlation effects in terms of the GW approximation. 15,65,73 Ab initio investigations comprise HartreeFock studies of ground-state properties 43,71 and of the band structure. 38,39,70 …”

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confidence: 99%

Ab initioGreen’s function formalism for band structures

et al. 2005

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Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is formulated for crystal orbitals (CO-ADC). In this approach, the poles of the Green's function are determined by solving a suitable Hermitian eigenvalue problem. The method is not only applicable to the outer valence and conduction bands, it is also stable for inner valence bands where strong electron correlations are effective. The key to the proposed scheme is to evaluate the self-energy in terms of Wannier orbitals before transforming it to a crystal momentum representation. Exploiting the fact that electron correlations are mainly local, one can truncate the lattice summations by an appropriate configuration selection scheme. This yields a flat configuration space; i.e., its size scales only linearly with the number of atoms per unit cell for large systems and, under certain conditions, the computational effort to determine band structures also scales linearly. As a first application of the new formalism, a lithium fluoride crystal has been chosen. A minimal basis set description is studied, and a satisfactory agreement with previous theoretical and experimental results for the fundamental band gap and the width of the F 2p valence band complex is obtained.

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Ab initiostudy of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl

Cited by 112 publications

References 31 publications

A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals

A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals

Ab initioWannier-function-based correlated calculations of Born effective charges of crystallineLi2Oand LiCl

Ab initioGreen’s function formalism for band structures

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