Electronic structure and optical properties of MgS

Stepanyuk, V. S.; Grigоrenko, A. V.; Katsnelson, A. A.; Farberovich, O. V.; Szász, András; Mikhaĭlin, V. V.

doi:10.1002/pssb.2221740129

Cited by 20 publications

(8 citation statements)

References 6 publications

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“…One can notice that both LDA and GGA accurately give the indirect gap in the B1 (NaCl) structure with band gap occurring between the Γ and X points of the Brillouin zone and the direct gap in both the B3 (ZnS) and B4 (wurtzite) structures. This is in agreement with the earlier calculations using the LAPW [6] and TB-LMTO [4] methods for MgS in the B1 structure. We notice that the band structures are quite similar for the two compounds.…”

Section: Electronic Propertiessupporting

confidence: 92%

“…Both MgS and MgSe have been the subject of extensive theoretical studies. The calculations reported by Kalpana et al [4] are based on the tight binding linear muffin-tin orbital method within the atomic sphere approximation (ASA) [5], while those of Stepanyuk et al [6] are based on the self-consistent linear augmented plane wave (LAPW) method [7] and those of Sun-Ghil Lee and Chang [8] are based on the first principles pseudopotential method [9]. Finally the calculations reported by Marinelli et al [10] are based on the linear combination of atomic orbitals-self-consistent field (LCAO-SCF) method [11].…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure calculationsof magnesium chalcogenides MgS and MgSe

Rached¹,

Benkhettou

Soudini

et al. 2003

Physica Status Solidi (b)

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Theoretical results on the structural and the electronic properties of MgS and MgSe are presented. The calculations were made using the full-potential linear muffin-tin orbitals (FP-LMTO) method augmented by a plane wave (PLW) basis. It was found that the electronic properties in the B1, B3 and B4 structures of these magnesium chalcogenides show good agreement compared to other works. Through these results the power of these calculation methods applied to the magnesium chalcogenides was confirmed.

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Section: Electronic Propertiessupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Electronic structure calculationsof magnesium chalcogenides MgS and MgSe

Rached¹,

Benkhettou

Soudini

et al. 2003

Physica Status Solidi (b)

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“…Divalent Mg differs from Ca, Mn, and Fe in that there are no metal 3d orbitals in the band gap available for hybridization with S 3p orbitals. At room temperature and pressure, both MgS and CaS are diamagnetic and classical insulators or large indirect (G -X) band gap semiconductors (Stepanyuk et al 1989(Stepanyuk et al , 1992. In materials with an indirect band gap the bottom of the conduction-band (CB) and the top of the valence-band (VB) lie at different wavevectors.…”

Section: Electronic Structure Of End-membersmentioning

confidence: 99%

“…Electron delocalization through overlap of the partly filled t 2g b and empty e g b bands is prohibited by symmetry. Goodenough (1967) recognized that trigonal distortion of the face-shared FeS 6 octahedra could split the t 2g levels below 147 ∞C into narrow bands parallel (G I ) and normal (G II ) to c and thus directly account for the energy gap; partial overlap of the G I and G II bands at the transition tempera- (2001) for band structure model of FeS (B8); band gap is 2.7 eV in MgS and 2.14 eV in CaS (Stepanyuk et al 1992), and 2.7 eV in MnS (Freidman and Gubanov 1983).…”

Section: Electronic Structure Of End-membersmentioning

confidence: 99%

“…The existence of an indirect band gap at lower energy than the direct gap in MgS and CaS has important implications for absorption studies. The band gap (2.7 eV) in MgS is bounded by S 3p bonding orbitals in the upper part of the valence-band (VB) and by Mg 3s s* (and to a lesser extent, S 3d) antibonding orbitals in the lower part of the conduction-band (CB) (Stepanyuk et al 1992;Lichanot et al 1994;Kalpana et al 1996). In CaS, the band gap (given variously as 4.434 eV or 2.143 eV; Stepanyuk et al 1989) lies between the S 3p bonding orbitals in the VB and predominantly Ca 3d (and to a lesser extent Ca 4s s*) antibonding orbitals in the CB (Kaneko and Koda 1988;Shameem Banu et al 1998).…”

Section: Electronic Structure Of End-membersmentioning

confidence: 99%

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Evolution of local electronic structure in alabandite and niningerite solid solutions [(Mn,Fe)S, (Mg,Mn)S, (Mg,Fe)S] using sulfurK- andL-edge XANES spectroscopy

Farrell

Fleet

Stekhin

et al. 2002

American Mineralogist

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Synchrotron radiation S K-and L-edge X-ray absorption near-edge structure (XANES) spectra are reported for the cubic, rocksalt (B1) structure sulfides niningerite (MgS), alabandite (MnS), and oldhamite (CaS), and for their solid solutions (Mn,Fe)S and (Mg,Mn)S, and S L-edge XANES spectra are reported also for (Mg,Fe)S solid solutions. Pre-edge features at the S K-edge are attributed to transition of S 1s electrons to the lowest available unoccupied S 3p s* antibonding states hybridized with metal 3d(e g ) states, and at the S L-edge to transition of S 2p electrons to unoccupied S 3s s*, 4s s*, and 3d antibonding states hybridized with metal 3d(e g ) states, and to a lesser extent 3d(t 2g ) states.The S K-edge XANES spectra for the solid solutions show a progressive participation of 3d orbitals in metal-S bonding with increase in substitution by Fe in (Mn,Fe)S and (Mg,Fe)S and Mn in (Mg,Mn)S through progressive increase in the area of the pre-edge feature. However, the pre-peak area does not increase linearly in each solid solution series showing that a real change in bulk electronic properties has occurred. Increase in pre-peak area reflects an increase in overall attainability of metal 3d states for hybridization with S 3p s* antibonding states as proportionally more metal 3d orbitals become available. The S L-edge XANES spectra show progressive evolution of pre-edge features at the L 3 -and L 2 -edges (a 1 and a 2 , respectively). Only a 2 is present in the S L-edge XANES spectrum of FeS (troilite), and with progressive decrease in Fe content in (Mn,Fe)S and (Mg,Fe)S solid solutions, a 1 first appears, then becomes dominant. Since a 1 is attributed to transition of S 2p 3/2 electrons to S 3s s* states hybridized with metal 3d(e g ) and 3d(t 2g ) states, this appears to represent an increased contribution from metal-S p-bonding. The results show that the size and position of the pre-edge features to the S K-and L-edges are controlled more by the DOS of hybridized 3d(e g b ) and 3d(t 2g b ) states and nearest-neighbor coordination of the metal atoms than by the precise coordination of S and the extended structure of the sulfide.The full multiple scattering approach has been applied to the calculation of the S K-edge XANES spectra of MgS, MnS, and CaS. Results are consistent with experimental XANES spectra, especially for the pre-edge features, which are often neglected in such calculations.Brought to you by |

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Direct calculations of charge densities of solids: Applications to the alkali‐earth sulfides

Cortona¹,

Monteleone

Becker³

1995

Int J of Quantum Chemistry

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mWe performed ab initio self-consistent calculations for the five alkali-earth sulfides-BeS, MgS, CaS, SrS, and Bas-by a method which allows the direct calculation of the ground-state electron density without a preliminar determination of the wave functions and of the energy eigenvalues of the system. We report the results for the standard cohesive properties (equilibrium lattice parameters, dissociation energies, bulk moduli), a study of the relative stability of the B1 (NaCl), B2 (CsCl), and B3 (ZnS) phases, and of the behavior under pressure of these compounds (equation of state; pressure and change of volume associated to the structural phase transition 81 + B2 or B3 + Bl).

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Electronic structure and optical properties of MgS

Cited by 20 publications

References 6 publications

Electronic structure calculationsof magnesium chalcogenides MgS and MgSe

Electronic structure calculationsof magnesium chalcogenides MgS and MgSe

Evolution of local electronic structure in alabandite and niningerite solid solutions [(Mn,Fe)S, (Mg,Mn)S, (Mg,Fe)S] using sulfurK- andL-edge XANES spectroscopy

Direct calculations of charge densities of solids: Applications to the alkali‐earth sulfides

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