Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces

Vassilyeva, A.F.; Eglitis, R. I.; Kotomin, E. A.; Dauletbekova, А.

doi:10.2478/s11534-010-0101-1

Cited by 7 publications

(9 citation statements)

References 13 publications

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“…Many scientists have used different methods for such simulations—for example, in [ 34 , 35 ]—but we applied the DFT approach in the VASP package presented in [ 27 , 28 ]. It also coincided well with the analytical calculations.…”

Section: Resultsmentioning

confidence: 99%

Advanced and Functional Structured Ceramics: MgF2 and ZnS

et al. 2022

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Due to difficulties in obtaining monomaterials, intensive research into the properties of ceramic compositions has been undertaken, along with developments to the properties of the compositions. These are not inferior to monomeric structures for a number of basic parameters. Among the different types of ceramics, magnesium fluoride and zinc sulfide occupy a special place due to their unique properties and specific applications. In this paper, we studied functional optoelectronics and modulating technique elements based on the advanced ceramics MgF2 and ZnS. The results of the transmittance spectral parameters and the contact angle estimation as well as an AFM analysis of the studied ceramics, both pure and structured with carbon nanotubes, are presented. We observed that the main characteristics of the studied materials with a surface modified by carbon nanotubes could be significantly changed when an innovative laser-oriented deposition method was applied. This method permitted the CNTs to be deposited in a vertical position on the material surface. The main features of the carbon nanotubes—such as the smaller value of the refractive index, the greater strength between the carbon atoms, and the effective surface—were taken into consideration. The analytical, quantum chemical, and experimental results of the studies of the changes in the basic physical parameters of the selected model of the inorganic matrices of the ceramics are given.

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Section: Resultsmentioning

confidence: 99%

Advanced and Functional Structured Ceramics: MgF2 and ZnS

et al. 2022

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“…MgF 2 (rutile) has a tetragonal P4 2 /mnm structure with two formula units in the unit cell. As in previous calculations on the MgF 2 bulk and (001) surface [4,5], we used here the CRYSTAL computer code [9] using localized, Gaussian-type basis sets. An advantage of this code is the treatment of isolated two-dimensional slabs, without an artificial periodicity in the z direction perpendicular to the surface, as commonly employed in most previous surface-band structure plane-wave calculations.…”

Section: Computational Methods and Surface Modelsmentioning

confidence: 99%

“…However, it is essential for materials scientists to understand at the atomistic level the reasons behind MgF 2 's high radiation stability. Despite several ab initio calculations of basic MgF 2 properties (both bulk [2,3] and surfaces [4,5]), we are not familiar with defect studies in this material at the ab initio level (unlike other fluorites-CaF 2 and BaF 2 [6][7][8]). In this paper, we present results of the ab initio calculations of the F centers in the bulk and on the (001) surface of MgF 2 .…”

Section: Introductionmentioning

confidence: 94%

Ab initiocalculations of theFcenters in MgF₂bulk and on the (001) surface

et al. 2012

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We present and discuss the results of atomic and electronic structure calculations of the F centers in MgF 2 bulk and on the (001) surface. The calculations are based on the B3PW Hartree-Fock and density functional theory hybrid exchange-correlation functional. Most of the electronic density of a missing fluorine ion is localized in the bulk vacancy and a little bit less-in a surface vacancy. It is shown that the electronic F center is a deep donor. The lattice distortion and defect formation energy on the neutral (001) surface and in the bulk are also compared.

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“…The two MgF 2 -anatase slabs consisted of 3360 [(011) surface exposed] and 3120 [(100) surface exposed] atoms with dimensions of 53.50 Å × 52.21 and 48.59 Å × 49.69 Å, respectively. These surfaces were chosen on the basis of previous studies on the analogous TiO 2 rutile and anatase surfaces …”

Section: Methodsmentioning

confidence: 99%

“…These surfaces were chosen on the basis of previous studies on the analogous TiO 2 rutile and anatase surfaces. 36 In all cases, the initial slab was locally minimized by using a MD-assisted quenching procedure. At each MD iteration, after the classical equations of motion was solved via the velocity− Verlet algorithm, a quench was performed by canceling all of the components of an atom's velocity whose scalar product with the force acting on the atom were negative.…”

Section: ■ Methodsmentioning

confidence: 99%

Atomistic Modeling of the Low-Temperature Atom-Beam Deposition of Magnesium Fluoride

2014

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We model the deposition and growth of MgF(2) on a sapphire substrate as it occurs in a low-temperature atom-beam-deposition experiment. In the experiment, an (X-ray) amorphous film of MgF(2) is obtained at low temperatures of 170-180 K, and upon heating, this transforms to the expected rutile phase via the CaCl(2)-type structure. We confirm this from our simulations and propose a mechanism for this transformation. The growth process is analyzed as a function of the synthesis parameters, which include the substrate temperature, deposition rate of clusters, and types of clusters deposited. Upon annealing an initially amorphous deposit, we observe the formation of two competing nanocrystalline modifications during this process, which exhibit the CaCl(2) and CdI(2) structure types, respectively. We argue that this joint growth of the two nanocrystalline polymorphs stabilizes the kinetically unstable CaCl(2)-type structure on the macroscopic level long enough to be observed in the experiment.

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Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces

Cited by 7 publications

References 13 publications

Advanced and Functional Structured Ceramics: MgF2 and ZnS

Advanced and Functional Structured Ceramics: MgF2 and ZnS

Ab initiocalculations of theFcenters in MgF₂bulk and on the (001) surface

Atomistic Modeling of the Low-Temperature Atom-Beam Deposition of Magnesium Fluoride

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Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces

Cited by 7 publications

References 13 publications

Advanced and Functional Structured Ceramics: MgF2 and ZnS

Advanced and Functional Structured Ceramics: MgF2 and ZnS

Ab initiocalculations of theFcenters in MgF2bulk and on the (001) surface

Atomistic Modeling of the Low-Temperature Atom-Beam Deposition of Magnesium Fluoride

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Ab initiocalculations of theFcenters in MgF₂bulk and on the (001) surface