physica status solidi (b)
Explore this journal >
Original Paper

Electronic structure calculationsof magnesium chalcogenides MgS and MgSe

Authors

Abstract

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. (© 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

Continue reading full article

Ancillary

Article Information

DOI

10.1002/pssb.200301889

Format Available

Full text: PDF

Copyright © 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Request Permissions

Keywords

  • 62.20.Dc;
  • 71.15.Ap;
  • 71.20.Ps

Publication History

  • Issue online:
  • Version of record online:
  • Manuscript Revised:
  • Manuscript Accepted:
  • Manuscript Received:

Related content

Articles related to the one you are viewing

Citing Literature

  • Number of times cited: 27
  1. 1Ebru Begeç, Sıtkı Eker, Süleyman Bozdemir, Ab initio molecular dynamics simulation of pressure-induced phase transition in MgS, Russian Journal of Physical Chemistry A, 2017, 91, 8, 1408CrossRef
  2. 2L. Tairi, S. Touam, A. Boumaza, M. Boukhtouta, H. Meradji, S. Ghemid, S. Bin Omran, F. El Haj Hassan, R. Khenata, Phase stability and electronic behavior of MgS, MgSe and MgTe compounds, Phase Transitions, 2017, 1CrossRef
  3. 3Showkat H. Mir, Prakash C. Jha, Shweta Dabhi, Prafulla K. Jha, Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides, Materials Chemistry and Physics, 2016, 175, 54CrossRef
  4. 4Mohammed Hadi Gous, Athmane Meddour, Chahrazed Bourouis, First-Principles Study of Structural, Electronic and Magnetic Properties of Cr-Doped MgS, Journal of Superconductivity and Novel Magnetism, 2016, 29, 11, 2849CrossRef
  5. 5D. Bensaid, M. Ameri, M. El Hanani, Y. Azaz, D. Bendouma, Y. Al-Douri, I. Ameri, FP-LMTO study of structural, electronic, thermodynamic and optical properties of MgxCd1−x Se alloys, Materials Science-Poland, 2014, 32, 4CrossRef
  6. 6HaiYing Wu, YaHong Chen, XinFang Su, ChengRong Deng, Zi-Jiang Liu, High-pressure phase transition and lattice dynamics of rock-salt and FeSi-type phases of MgS, Philosophical Magazine Letters, 2014, 94, 4, 198CrossRef
  7. 7B.I. Adetunji, G.A. Adebayo, S. de Gironcoli, Structural and elastic properties of strained Mg1−xSrxSe revealed, Solid State Communications, 2014, 178, 46CrossRef
  8. 8Y. H. Lai, Q. L. He, W. Y. Cheung, S. K. Lok, K. S. Wong, S. K. Ho, K. W. Tam, I. K. Sou, Molecular beam epitaxy-grown wurtzite MgS thin films for solar-blind ultra-violet detection, Applied Physics Letters, 2013, 102, 17, 171104CrossRef
  9. 9M. Yogeswari, R. Umamageshwari, G. Kalpana, First principles study of half-metallic ferromagnetism in (N, P, As and Sb) doped alkaline-earth sulfides, Computational Materials Science, 2012, 65, 426CrossRef
  10. 10Xu-Dong Zhang, Zhi-Jie Li, Gui-Mei Shi, Lattice Dynamics Study of Magnesium Chalcogenides, Communications in Theoretical Physics, 2012, 57, 2, 295CrossRef
  11. 11Ying-Hoi Lai, Wai-Yip Cheung, Shu-Kin Lok, George K. L. Wong, Sut-Kam Ho, Kam-Weng Tam, Iam-Keong Sou, Rocksalt MgS solar blind ultra-violet detectors, AIP Advances, 2012, 2, 1, 012149CrossRef
  12. 12G. Surucu, K. Colakoglu, E. Deligoz, Y. Ciftci, N. Korozlu, Electronic, elastic and optical properties on the Zn1−x Mg x Se mixed alloys, Journal of Materials Science, 2011, 46, 4, 1007CrossRef
  13. 13A. Pawlis, T. Berstermann, C. Brüggemann, M. Bombeck, D. Dunker, D. R. Yakovlev, N. A. Gippius, K. Lischka, M. Bayer, Exciton states in shallow ZnSe/(Zn,Mg)Se quantum wells: Interaction of confined and continuum electron and hole states, Physical Review B, 2011, 83, 11CrossRef
  14. 14Hongzhi Fu, WenFang Liu, Tao Gao, Atomistic simulation of MgS polymorphs, physica status solidi (b), 2010, 247, 1, 48Wiley Online Library
  15. 15SHUHONG XU, CHUNLEI WANG, YIPING CUI, THEORETICAL CHARACTERS OF MgX (X = Te, Se, S AND O) CLUSTERS, Journal of Nonlinear Optical Physics & Materials, 2010, 19, 04, 695CrossRef
  16. 16Z. J. Chen, X. T. Zu, Y. X. Wang, S. W. Xue, Electronic and optical properties of pure and Ce3+-doped MgS single crystals: A first-principles prediction, Journal of Applied Physics, 2009, 105, 6, 063532CrossRef
  17. 17G. Gökoğlu, M. Durandurdu, O. Gülseren, First principles study of structural phase stability of wide-gap semiconductors MgTe, MgS and MgSe, Computational Materials Science, 2009, 47, 2, 593CrossRef
  18. 18Hongzhi Fu, WenFang Liu, Tao Gao, High-pressure phase transition and thermodynamic properties of MgSe: Ab initio study, Canadian Journal of Physics, 2009, 87, 2, 169CrossRef
  19. 19Murat Durandurdu, New transformation mechanism for a zinc-blende to rocksalt phase transformation in MgS, Journal of Physics: Condensed Matter, 2009, 21, 45, 452204CrossRef
  20. 20P.F. Yuan, Z.J. Ding, Ab initio calculation of elastic properties of rock-salt and zinc-blend MgS under pressure, Physica B: Condensed Matter, 2008, 403, 12, 1996CrossRef

View all 27 citations