Structural and electronic properties of bulk BeS

Benosman, N.; Amrane, N.; Méçabih, S.; Aourag, H.

doi:10.1016/s0921-4526(01)00545-2

Cited by 44 publications

(23 citation statements)

References 25 publications

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“…Our calculated values of the calculated melting point Tm are relatively lower from the theoretical and experimental data of Benosman et al [21] and of Van Vechten [22]. They are also very lower from the theoretical data of Kumar et al [10].…”

Section: Sound Velocitiescontrasting

confidence: 66%

“…The calculated melting point Tm of BeS, BeSe and BeTe materials are about 1280 ± 300 K, 1203 ± 300 K, and 1077 ± 300 K respectively; they are also listed in table 4, and compared with the available results of the literature [10], [19], [21], [22]. Our calculated values of the calculated melting point Tm are relatively lower from the theoretical and experimental data of Benosman et al [21] and of Van Vechten [22].…”

Section: Sound Velocitiessupporting

confidence: 49%

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Sound velocities and thermal properties of BeX (X=S, Se and Te) alkaline-earth chalcogenides

Daoud

2016

Int. J. Sci. World

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The sound velocities and some thermal properties of BeX (X=S, Se and Te) beryllium-chalcogenides large band gaps semiconductors have been estimated by employing some usual theoretical and emperical formulas. The lattice parameters and the elastic stiffness constants used here are taken from the literature. The longitudinal, transverse and average elastic wave velocities, the Debye temperature, the melting temperature, the thermal conductivity and the Grüneisen parameter are successfully predicted and analyzed in comparison with the available experimental and theoretical data. In general, our obtained results of these quantities agree well with the experimental and other theoretical data of the literature.

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Section: Sound Velocitiescontrasting

confidence: 66%

Section: Sound Velocitiessupporting

confidence: 49%

Sound velocities and thermal properties of BeX (X=S, Se and Te) alkaline-earth chalcogenides

Daoud

2016

Int. J. Sci. World

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“…The optimized structural parameters are a=3.43 Å, c=5.66 Å, u=0.374 for the WZ and a=4.87 Å for the ZB structure, which are in good agreement with the experimental value and the results of theoretical works [20][21][22][23][24]. The cohesive energy (per atom) is defined as the difference between the average energy of isolated atoms and the crystal energy per atom.…”

Section: Structural Stability Of Nanowiressupporting

confidence: 79%

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Faraji

Mokhtari

2010

Physics Letters A

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In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle calculations within plane-wave pseudopotential method. A phenomenological model is used to explain the role of dangling bonds in the stability of the NWs. In contrast to the bulk phase, ZB-NWs with diameter less than 133.3Å are found to be less favorable over WZ-NWs, in which the surface dangling bonds (DBs) on the NW facets play an important role to stabilize the NWs. Furthermore, both ZB and WZ NWs are predicted to be semiconductor and the values of the band gaps are dependent on the surface DBs as well as the size and shape of NWs. Finally, we performed atom projected density-of states (PDOSs) analysis by calculating the localized density of states on the surface atoms, as well as on the core and edge atoms.

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“…The majority of studies on beryllium compounds, probably because of their toxicity, [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] is more theoretical than experimental. Magnesium compounds, mainly MgO, were studied in the context of group IIa-VIa compounds most frequently.…”

Section: Introductionmentioning

confidence: 99%

“…Trends in the series BeO through BaO [10] and BeS through BeTe [15,19,23] were described. BeS [6,9,12,17] and MgS [25,33,40] represent materials worth mentioning. Not only closed-shell parent systems, but also radical-ions [13,14,27a,29,35,36] derived from them were subjects of studies, sometimes by means of photoelectron spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

Small Group IIa–VIa Clusters and Related Systems: A Theoretical Study of Physical Properties, Reactivity, and Electronic Spectra

Srnec

Zahradník

2007

Eur J Inorg Chem

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In the monomeric form, the title systems assume unexpected optical properties, and as oligomers they can serve as candidates for molecular devices. In bulk they are attractive in the area of material science. A broad set of quantum chemical methods ranging from density functional theory by the Hartree-Fock method and the Møller-Plesset perturbation theory to the coupled-cluster method, in connection with nonrelativistic Dunning's basis sets as well as with relativistic SDD basis sets were used. Electronic spectra were analyzed by means of time-dependent DFT, with the symmetryadapted cluster configuration interaction and with the internally contracted multireference configuration interaction. The Douglas-Kroll-Hess quasirelativistic Hamiltonian served as a basis for the estimation of the role of relativistic effects. All the diatomics representing 25 elements of a matrix formed by the combination of group IIa (Be, ..., Ba) with group VIa (O, ..., Po) atoms were characterized by calculated bond length, valence vibration, dipole moment, and the HartreeFock frontier orbital energies. Calculated characteristics were confronted with experimental data. The geometry of the oligomers (from dimers through hexamers) was investigated systematically, and the nature of the located stationary

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Structural and electronic properties of bulk BeS

Cited by 44 publications

References 25 publications

Sound velocities and thermal properties of BeX (X=S, Se and Te) alkaline-earth chalcogenides

Sound velocities and thermal properties of BeX (X=S, Se and Te) alkaline-earth chalcogenides

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Small Group IIa–VIa Clusters and Related Systems: A Theoretical Study of Physical Properties, Reactivity, and Electronic Spectra

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