Electronic structure calculationsof magnesium chalcogenides MgS and MgSe

Rached, D.; Benkhettou, N.; Soudini, B.; Abbar, B.; Sekkal, Nadir; Driz, M.

doi:10.1002/pssb.200301889

Cited by 58 publications

(28 citation statements)

References 27 publications

(31 reference statements)

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“…The values of the pressure derivatives of SOECs (dB T /dP, dC 44 /dP, and dC S /dP) for MgX are listed in Table 5. It can be inferred from the table that our results deviate from reported data [4,12,23,25,[27][28][29]34] for dB T /dP. This can be understood in terms of overlook of many-body contribution and the calculations have been made at T ¼ 0 for the estimation of elastic properties.…”

Section: Article In Presscontrasting

confidence: 77%

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Phase transformation and elastic behavior of MgX (X=S, Se, Te) alkaline earth chalcogenides

Varshney

Kaurav

Sharma

et al. 2008

Journal of Physics and Chemistry of Solids

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Section: Article In Presscontrasting

confidence: 77%

“…The calculated values of SOECs, bulk modulus B T and tetragonal modulus C S are given in Table 4 and are also compared with others works [4,9,12,20,25,[27][28][29][30][31][32][33][34]. Vukcevich [35] proposed a high-pressure stability criterion for ionic crystals, combining mechanical stability with minimum energy conditions.…”

Section: Article In Pressmentioning

confidence: 97%

Phase transformation and elastic behavior of MgX (X=S, Se, Te) alkaline earth chalcogenides

Varshney

Kaurav

Sharma

et al. 2008

Journal of Physics and Chemistry of Solids

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“…Our computational results were in reasonable agreement with previous computation and experimental data [5,18,19]. For LDA, PBE and PBEsol, the calculated Kohn-Sham band gap of 2.44, 2.56 and 2.42 eV respectively were underestimated, which is consistent with other theoretical results [20,21,22].…”

Section: Resultssupporting

confidence: 91%

Ab Initio Study of MgSe Self-Interstitial (Mgi and Sei)

Igumbor

Obodo

Meyer

2015

SSP

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Abstract. We present detailed calculations of formation and thermodynamics transition state energies of Mg i and Se i interstitial defects in MgSe using generalized gradient approximation (GGA) and local density approximation (LDA) functional in the frame work of density functional theory (DFT). For both LDA and GGA the formation energies of Mg i and Se i are relatively low in all the configurations. The most stable Se interstitial was the tetrahedral (T) configuration having lower formation energy than the decagonal (D) configuration. The Mg i and Se i defect introduced transition state levels that had either donor or acceptor levels within the band gap. Se i acts as a donor or an acceptor and creates levels that were either deep or shallow depending on the configuration. Se i exhibit negative-U properties and show charge states metastability in the D configuration. Mg i acts as only shallow donor (+2/ + 1) in both T and D configurations, in addition we pointed out the role of Mg i as electrically activating donor.

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“…The variation in the band gap of Mg x Cd 1−x Se (0 x 1) provides promising results of the use of the compound in optoelectronic devices working in visible to ultraviolet region. Depending on the need and requirement of [24], c [25], d [26], e [27], f [28], g [29], h [30], i [31], j [32]. [24], c [25], d [38], e [39], f [40], g [41], h [42], i [43], j [44].…”

Section: The Electronic Propertiesmentioning

confidence: 99%

FP-LMTO study of structural, electronic, thermodynamic and optical properties of MgxCd1−x Se alloys

Bensaid

Ameri

Hanani

et al. 2014

Materials Science-Poland

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Structural, electronic and optical properties of Mg x Cd 1−x Se (0 x 1) are calculated for the first time using density functional theory. Our results show that these properties are strongly dependent on molar fraction of particular componentsx. The bond between Cd and Se is partially covalent and the covalent nature of the bond decreases as the concentration of Mg increases from 0 % to 100 %. It is found that Mg x Cd 1−x Se has a direct band gap in the entire range of x and the band gap of the alloy increases from 0.43 to 2.46 eV with the increase in Mg concentration. Frequency dependent dielectric constants ε 1 (ω), ε 2 (ω) refractive index n(ω) are also calculated and discussed in detail. The peak value of refractive indices shifts to higher energy regions with the increase in Mg. The larger value of the extraordinary refractive index confirms that the material is a positive birefringence crystal. The present comprehensive theoretical study of the optoelectronic properties of the material predicts that it can be effectively used in optoelectronic applications in the wide range of spectra: IR, visible and UV. In addition, we have also predicted the heat capacities (C V ), the entropy (S), the internal energy (U) and the Helmholtz free energy (F) of Mg x Cd 1−x Se ternary alloys.

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Electronic structure calculationsof magnesium chalcogenides MgS and MgSe

Cited by 58 publications

References 27 publications

Phase transformation and elastic behavior of MgX (X=S, Se, Te) alkaline earth chalcogenides

Phase transformation and elastic behavior of MgX (X=S, Se, Te) alkaline earth chalcogenides

<i>Ab Initio</i> Study of MgSe Self-Interstitial (Mg<i><sub>i</sub> </i>and Se<i><sub>i</sub></i>)

FP-LMTO study of structural, electronic, thermodynamic and optical properties of MgxCd1−x Se alloys

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