A study of ionic solids by means of new density-functional theory techniques

Cortona, Pietro

doi:10.1007/bf02456907

Cited by 5 publications

(4 citation statements)

References 29 publications

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“…Favorable conditions for such choice exist in ionic crystals, where the total electron density is well separated into contributions from individual closed shell ions. Cortona applied the EDFT method for studying energetic properties of the alkali halides crystals [23][24][25][26] and found very good agreement with experimental data. Wesolowski and Warshel applied this method for studying solvation phenomena, in particular, the interaction of a Li ϩ ion with a water molecule.…”

Section: ͑7͒mentioning

confidence: 76%

“…Cortona realized that this repulsive effect is closely related to the nonadditivity of the kinetic energy functional and added corresponding nonadditive kinetic energy potential to the clusterlike boundary conditions in his calculations of periodic crystals. [23][24][25][26] Wesolowski and Warshel modified Cortona's theory for applications to the solvation phenomena. 27,28 Below, we present the main ideas of Cortona's method ͑to be referred as embedded DFT method or EDFT͒ in the form suitable for studying adsorption on crystal surfaces which is the main goal of the present paper.…”

Section: Introductionmentioning

confidence: 99%

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Embedded density functional approach for calculations of adsorption on ionic crystals

Stefanovich

Truong

1996

The Journal of Chemical Physics

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We present an embedded density functional approach to study adsorption on crystalline surfaces. Following ideas suggested by Cortona, Wesolowski, and Warshel, we divide the total system into a quantum cluster and the surrounding lattice whose density is assumed to be the same as in the ideal crystal. In this case the Kohn-Sham Hamiltonian for electrons in the cluster contains additional terms corresponding to the Coulomb, exchange, correlation, and ''nonadditive kinetic energy'' potentials from the environment. Test calculations for the He and Ar dimers, X-H 2 O molecular complexes ͑XϭLi ϩ , Na ϩ , K ϩ , F Ϫ or Cl Ϫ ͒ and water adsorption on the ͑001͒ surface of the NaCl crystal suggest that this model provides a promising alternative for cluster models employed earlier for calculations of defects and adsorption on ionic crystals.

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Section: ͑7͒mentioning

confidence: 76%

Section: Introductionmentioning

confidence: 99%

Embedded density functional approach for calculations of adsorption on ionic crystals

Stefanovich

Truong

1996

The Journal of Chemical Physics

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“…The earliest quantum‐mechanical work by Löwdin involved numerous approximations in the theory. In the 1980s and especially in the 1990s, the implementation of reasonably reliable fully ab initio schemes allowed the nonempirical evaluation of the structural properties of ionic systems with reference to both the density functional (DFT) and Hartree–Fock (HF) Hamiltonians. Many of these pioneering ab initio calculations were plagued by problems of numerical accuracy, basis‐set limitations, or simply the reliability of computer programs.…”

Section: Introductionmentioning

confidence: 99%

Stability of Alkali Metal Halide Polymorphs as a Function of Pressure

Čančarević

Schön

Jansen

2008

Chemistry An Asian Journal

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We investigated the regions of thermodynamic stability of possible modifications of the alkali metal halides as a function of pressure and type of alkali metal and halogen. Both Hartree-Fock and density functional calculations (for six different functionals) were performed. The results are in good agreement with experiment, and the trends in the computed quantities such as transition pressures and lattice parameters as a function of the ab initio method are similar to those found in earlier studies of the alkali metal sulfides. We predict that in most of these systems the so-called 5-5 modification should be metastable at standard pressure and be thermodynamically stable at slightly negative pressures. The sizes of the pressure ranges over which the various modifications are stable showed characteristic trends as a function of the type of the constituent elements, thus generalizing the traditional pressure-homologue rule for transition pressures and stable phases in ionic solids.

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“…Some years ago, the author has proposed a method allowing the direct determination of the total energy and the electron density of a system 19. The method has been applied in order to study ionic 20–25 as well as metallic solids 26 and to a variety of problems, including solvation 27, adsorption on surfaces 28, and stability of weak van der Waals complexes 29.…”

Section: Introductionmentioning

confidence: 99%

Ab‐initio study of the structural phase transition of SrSe and SrTe under pressure

Cortona

2004

Int J of Quantum Chemistry

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ABSTRACT:The cohesive properties and the behavior under pressure of SrSe and SrTe have been investigated by an ab initio method that allows the direct determination of the electron density and the total energy of a system in the framework of the density-functional theory. A good agreement with the experiment has been found for all the properties considered: lattice parameters, bulk moduli, equations of state, transition pressure from the B1 to the B2 phase, and related quantities. The results are of special interest for the high-pressure phase: as the experimental values of B and of dB/dp are affected by large uncertainties, the calculated values are probably a better evaluation of them.

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A study of ionic solids by means of new density-functional theory techniques

Cited by 5 publications

References 29 publications

Embedded density functional approach for calculations of adsorption on ionic crystals

Embedded density functional approach for calculations of adsorption on ionic crystals

Stability of Alkali Metal Halide Polymorphs as a Function of Pressure

Ab‐initio study of the structural phase transition of SrSe and SrTe under pressure

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