The electronic, structural and paramagnetic properties of magnesium telluride
This study has examined the ground-state electronic, structural, and, in addition, paramagnetic properties of semiconductor MgTe in its zinc blende phase by using the density functional theory (DFT). Exchange-correlation potentials have been approximated with the Projected Augmented Wave (PAW) Gener...
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| Цитувати: | The electronic, structural and paramagnetic properties of magnesium telluride / J.O. Akinlami, M.O. Omeike, A.J. Akindiilete // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2019. — Т. 22, № 1. — С. 5-10. — Бібліогр.: 41 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1860480587196792832 |
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| author | Akinlami, J.O. Omeike, M.O. Akindiilete, A.J. |
| author_facet | Akinlami, J.O. Omeike, M.O. Akindiilete, A.J. |
| citation_txt | The electronic, structural and paramagnetic properties of magnesium telluride / J.O. Akinlami, M.O. Omeike, A.J. Akindiilete // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2019. — Т. 22, № 1. — С. 5-10. — Бібліогр.: 41 назв. — англ. |
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| container_title | Semiconductor Physics Quantum Electronics & Optoelectronics |
| description | This study has examined the ground-state electronic, structural, and, in addition, paramagnetic properties of semiconductor MgTe in its zinc blende phase by using the density functional theory (DFT). Exchange-correlation potentials have been approximated with the Projected Augmented Wave (PAW) Generalized Gradient Approximation (GGA). From the calculated lattice parameter, we determined the bulk modulus and first pressure derivative. Also reported are other ground state properties: density of states (DOS), band structure, projected DOS (PDOS), and magnetic properties. A direct large band-gap of 2.358 eV was observed from the band structure that has close concurrence with the previously reported values. Although this value is also smaller than the reported experimental values, it is the closest of all the calculated values. The magnetic state of the compound was observed to be paramagnetic in the ground state.
|
| first_indexed | 2026-03-23T19:02:32Z |
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ISSN 1560-8034, 1605-6582 (On-line), SPQEO, 2019. V. 22, N 1. P. 5-10.
© 2019, V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine
5
Semiconductor physics
Electronic, structural and paramagnetic properties
of magnesium telluride
J.O. Akinlami
1*
, M.O. Omeike
2
and A.J. Akindiilete
1
1
Federal University of Agriculture, Department of Physics,
Abeokuta, P.M.B 2240, Abeokuta, Nigeria
2
Federal University of Agriculture, Department of Mathematics,
Abeokuta, P.M.B 2240, Abeokuta, Nigeria
*Corresponding author e-mail: johnsonak2000@yahoo.co.uk
Abstract. This study has examined the ground-state electronic, structural and, in addition,
paramagnetic properties of semiconductor MgTe in its zinc blende phase by using the
density functional theory (DFT). Exchange-correlation potentials have been approximated
with the Projected Augmented Wave (PAW) Generalized Gradient Approximation (GGA).
From the calculated lattice parameter, we determined the bulk modulus and first pressure
derivative. Also, reported are other ground state properties: density of states (DOS), band
structure, projected DOS (PDOS) and magnetic properties. A direct large band-gap of
2.358 eV was observed from the band structure that has close concurrence with former
reported values. Although this value is also smaller than the reported experimental values,
it is the closest of all the calculated values. The magnetic state of the compound was
observed to be paramagnetic in the ground state.
Keywords: AIIBIV semiconductor, magnetic properties, electronic structure, density of
states.
doi: https://doi.org/10.15407/spqeo22.01.5
PACS 71.20.Mq, 75.50.Pp
Manuscript received 20.10.18; revised version received 29.01.19; accepted for publication
20.02.19; published online 30.03.19.
1. Introduction
Compounds of the alkaline earth chalcogenides (AECs)
are reportedly to be of great relevance in technology with
its application not limited only to catalysis or
microelectronics [1, 2]. This has motivated several
research works both theoretically and experimentally.
They are also very germane in fabricating luminous
devices [2-6]. Magnesium telluride is II-VI semicon-
ductor and also AEC.
In MgTe, the valence band has some lowered
maxima, which consequently increase their fundamental
band gap [7]. MgTe has been reported to have the
possibility of exhibiting several crystallographic phases
such as cubic and hexagonal states. While the cubic
phase can be the rock salt (B1) and zinc blende (B3), the
hexagonal structure exhibits wurtzite (B4), and NiAs
(B8) phases, respectively. In some experimental studies,
MgTe has been predicted to have a stable hexagonal
wurtzite structure in its ground state [4, 8-11] and for the
possibility of experiencing a phase transition from this
wurtzite phase to the NiAs one, its pressure should be
increased between 1…3.5 GPa [13, 21]. However, some
local density approximation (LDA) calculations
predicted the NiAs phase to have the stable structure of
MgTe in its ground state [14-16].
Drief et al. [15] used full potential-linear-
augmented plane-wave (FP-LAPW) of the LDA scheme,
in studying MgTe properties (structural, electronic and
optical) both in the B3 and B8 phases. Also, the full-
potential linear muffin-tin orbital method (FP-LMTO)
local density approximation was used by Rached et al.
[17] to calculate the electronic band structures of MgTe
as well as its total energies in its B8 and high pressure
phases, respectively. Their results that also include the
pressure at which the compound undergoes phase
transition from B8 phase to the CsCl phase were found to
be consistent with previous works.
Lattice dynamics of MgTe under its various
structural phases (B1, B3, B8 and B4) was investigated
by Gokhan [18] using the DFT [19, 20] within plane-
wave pseudo-potential method and the generalized
gradient approximation (GGA) functional [19, 20]. His
results showed that MgTe exist in the ground state as a
fourfold wurtzite structure, which agrees well with both
experimental and computational studies.
SPQEO, 2019. V. 22, N 1. P. 5-10.
Akinlami J.O., Omeike M.O. and Akindiilete A.J. Electronic, structural and paramagnetic properties of …
6
This work aim is to provide worthwhile contri-
butions to the several existing works, moreover a good
validation to the works of Gokhan Gokoglu [18, 21]
where MgTe was studied with the GGA formalism.
Therefore, our primary objective is to use the density
functional theory (DFT) within projected augmented
wave (PAW) of the Perdew–Burke–Ernzerhof (PBE) [22,
23] exchange correlation for GGA to study magnesium
telluride in its zinc blende phase (B3), since PAW (GGA)
calculations have been accepted to give better and
accurate calculations than the LDA method [22, 23] that
was widely used by previous researchers [15, 17, 24-26].
It is also worthy of note that while few studies of
B3 phase of MgTe existed within the GGA formalism,
PAW GGA studies has only been made once for the
compound. To the best of our knowledge, calculation of
the magnetic state of this compound being reported for
the first time.
2. Method of calculations
The calculations in this work were done with the plane
wave self-consistent field (PWSCF) code contained in
the Quantum ESPRESSO package [27-29]. The
Hohenberg and Kohn equations [30, 31] within Perdew–
Burke–Ernzerhof (PBE) [22, 23] in the density functional
theory were solved using the PAW GGA exchange
correlation for the MgTe compound. The ultrasoft
pseudo-potentials [32] of PAW were used for both the
magnesium and telluride atoms.
For the magnesium atom, the valence state was
taken as 3s
2, while for the tellurium atom 5s
25p
4 was
considered as the valence one. The Brillouin zone
sampling was performed automatically with 6×6×6
k-point mesh in the Monkhorst and Pack scheme [33].
This k-point yields 55 k-points, which was employed in
plotting the band structure.
Using the plane wave bases, wave functions were
expanded by setting up the kinetic energy cut-off value to
70 Ry, while 280 Ry was used as the charge density cut-
off resulting from high ionicity characteristic of the
compound. Self-consistent computations were performed
for MgTe to the point of convergence with these values.
The Davidson diagonalization method was iteratively
used for solving Kohn–Sham equations keeping the
convergence threshold of the energy as 1·10–9 Ry.
The lattice parameter with the bulk modulus, pressure
derivative, volume and the ground state energy were
obtained from the output data sets fitted to the
Murnaghan equation of state [35]. The pressure can be
calculated from the equation:
−
′
=
′
1
0
0
0
0
B
V
V
B
B
P . (1)
We will be able therefore to deduce the volume from the
equation (1) above as follows:
′
+=
′
−
−
0
1
0
0
0 1)(
B
B
B
PVPV , (2)
where P, V, V0, B0, B0
′ are the pressure, volume,
equilibrium volume, bulk modulus and bulk modulus
pressure derivative, respectively.
These values were found to agree well with
previous calculations on MgTe. Using the non-
logarithmic scale, the charge density was also plotted,
while the magnetization [41] for the compound defined
as M was calculated in accord with the equation
HM mχ= , (3)
where χm is the magnetic susceptibility given as
1−µ=χ rm . (4)
3. Results and discussion
Fig. 1. Magnesium telluride crystal structure in the
conventional zinc blende phase (B3) exhibiting the face-
centered cubic (FCC) structure.
Table 1. Comparison of the obtained ground state structural parameters for magnesium telluride with the
previous works.
Theoretical data taken from
Experimental
data
Para-
meter
This
work
[18] [15] [21] [36] [37] [12] [38] [35] [39]
a 12.31 12.337 12.079 12.306 12.174 12.066 12.32 12.10 12.132 12.019
B0 33.2 33.8 38.0 34.1 38.0 39.0 34.3 38
B0′ 3.73 4.31 3.79 4.30 3.96 4.31 4.01
Notes. Lattice parameter a in a.u., B0 in GPa, B0′ is dimensionless.
SPQEO, 2019. V. 22, N 1. P. 5-10.
Akinlami J.O., Omeike M.O. and Akindiilete A.J. Electronic, structural and paramagnetic properties of …
7
Table 2. The calculated band-gap energy compared with
theoretical and experimental works
Band-gap energy (eV)
This work 2.358
Theory [12] 2.31
Theory [40] 2.29
Theory [21] 2.32
Experiment [10] 3.50
The structural properties of MgTe obtained in this
work have been compared with the previous studies
(theoretical and experimental) shown in Table 1. The
ground state equilibrium properties (equilibrium lattice
constant, bulk modulus (B0) alongwith its pressure
derivative (B0′) was obtained by fitting the calculated
total energies to the Murnaghan equation of state. The
pressure for each volume was calculated analytically
from the first derivative of the Murnaghan equation
according to volume equations (1), (2). The calculated
lattice parameter 12.31 a.u. agrees well with the previous
works by Gokoglu, 2010, Gokoglu et al., 2009, and Guo
et al., 2013, where the GGA formalism was used,
whereas other results where the LDA formalism have
been adopted gave a value closer to the experimental
values. This observation is accounted for by the over-
estimation of the GGA potentials. On the other hand, the
bulk modulus and pressure derivative, 33.2 and
3.73 GPa, respectively, are the lowest of all other
computed values. The bulk modulus and pressure
derivative of this study agree with the works of Drief
et al., 2004, and Gokoglu, 2010, even though the former
adopted LDA formalism and the latter – GGA formalism.
This validates the uniqueness of the PAW GGA
formalism over LDA.
The MgTe band structure crystalizing in the zinc
blende phase shown in Fig. 2 was calculated later
following the high symmetry points of the Brillouin
zone. The Fermi energy level was positioned at the zero
point on the energy scale level with the symmetry
position shown via the vertical lines. MgTe depicts a
direct band gap semiconductor from the maxima of the
valence band as well as the minima of the conduction
band occurring at the Г-point, respectively. This band
structure agrees well with the previously reported results
from experimental and theoretical works shown in
Table 2. Although there is a little difference in our band-
gap value when comparing with other computed values,
this difference exists as a result of the pseudo-potential
used. Even though, the band-gap value predicted by
Gokoglu et al., 2009 is the closest to our calculated band-
gap, this work still gives the closest value to the
experimental value, which is also a justification on the
accuracy of the PAW GGA formalism.
The total density of states (DOS) representing the
number of electrons in the available states per unit
volume per unit energy is shown in Fig. 3. Total DOS
also shows the same trend of large band-gap
semiconductor (between 0.13 and 2.48 eV) as we have in
the band structure (Fig. 2). Also DOS has its peak
Fig. 2. Band structure of MgTe in B3 phase.
Fig. 3. DOS of MgTe in B3 phase.
Fig. 4. Partial density of states of MgTe in the zinc blende
phase (B3).
location between 11.02 and 13.22 eV. The DOS energy
spectra show that charges are only distributed between
the ranges of –3.46 to 14.57 eV.
Partial DOS of MgTe was plotted in Fig. 4
depicting the major contribution of orbitals in the band
structure. PDOS presents different layers of sinusoidal
curves with each curve denoting a particular orbital of the
3
2.5
2
1.5
1
0.5
0
P
D
O
S
-5 0 5 10 15
E [eV]
SPQEO, 2019. V. 22, N 1. P. 5-10.
Akinlami J.O., Omeike M.O. and Akindiilete A.J. Electronic, structural and paramagnetic properties of …
8
Fig. 5. Charge density of MgTe in the phase B3. Black circle –
Mg atom, grey circle – Te atom.
Fig. 6. Total energy against lattice parameters of the non-
magnetic (+), ferromagnetic (―) and antiferromagnetic (×)
magnesium telluride.
constituent atoms. The first region represents the valence
bands occurring within the energy range of –3.39 and
0.16 eV, which comprises Mg 3s, Mg 3p, Te 5s and Te
5p orbitals. The lower part is largely dominated by the
Mg 3s, 3p and Te 5s states with the upper part being
dominated by the Te 5p states. The second region
representing the conduction band occurring the energy
range between 2.64 and 14.43 eV. This part is majorly
dominated by Mg 3s and Mg 3p states with participation
of Te 5p and 5s orbitals in the lower region. However,
the energy band-gap value of the compound is
contributed by Te 5p orbital as the maxima of the valence
band at 0.16 eV and Mg 3s orbital as the minima of the
conduction band at 2.51 eV.
The dynamic charges of zinc blende representing
the bond existent between the atoms of MgTe were
predicted from the charge density plot. To account for the
bonding type, whether ionic or covalent, we present the
real space for the electronic charge densities of MgTe in
the plane (110) shown in Fig. 5. The figure revealed the
existence of covalence bond evidenced from the partial
sharing of electron. However, it is worth to note that this
covalent bond is not strong, since we only observe a
weak sharing in the middle of the atoms as shown above.
Upon the introduction of spin into the compound and
calculating the lattice parameter for every change in the
kinetic energy cutoff, we obtain various data sets for the
non-magnetic MgTe, ferromagnetic MgTe as well as its
antiferromagnetic state. The plot of the corresponding
lattice parameters against the respective ground-state
energy helps to reveal its magnetic status. The lattice
optimization plot for these three different magnetic states
all fall on the same point as shown in Fig. 6. This is an
indication of the ground state magnetic state of the
compound revealing MgTe to be non-magnetic.
Furthermore, the output data for the magnetization of the
compound in its ferromagnetic and antiferromagnetic
states revealed that the total and absolute magnetization
for MgTe are both zero. Therefore, we conclude that
MgTe is a paramagnetic compound.
4. Conclusion
We have examined ground-state electronic, structural and
paramagnetic properties of the magnesium telluride with
DFT. We obtained structural properties and the electronic
properties that compared well with experimental studies
and recent theoretical calculations. A direct large band-
gap of 2.358 eV was observed from the band structure.
The magnetization revealed in MgTe in the ground state
is paramagnetic.
Acknowledgements
Authors are grateful to Professor G.A. Adebayo and
Dr P.O. Adebambo of Department of Physics, Federal
University of Agriculture, Abeokuta, Nigeria for their
immense contributions.
References
1. Wang M.W., Phillips M.C., Swenberg J.F., Yu E.T.,
McCaldin J.O., & McGill T.C. (1993). n-CdSe/p-
ZnTe based wide band-gap light emitters:
Numerical simulation and design. J. Appl. Phys.
1993. 73, No 9. P. 4660–4668.
2. Pandey R., Sivaraman S. Spectroscopic properties
of defects in alkaline-earth sulfides. J. Phys. Chem.
Solids. 1991. 52, issue 1. P. 211–225.
3. Zimmer H.G., Winze H. and Syassen K. High-
pressure phase transitions in CaTe and SrTe. Phys.
Rev. B. 1985. 32. P. 4066–4070.
4. Zachariasen W. Über die Kristallstruktur des
Magnesiumtellurids. Z. Phys. Chem., Stoechiom.
Verwandtschaftsl. 1927. 128. Р. 417.
5. Asano S., Yamashita N. and Nakao Y. Lumi-
nescence of the Pb2+-ion dimer center in CaS and
CaSe phosphors. phys. status solidi (b). 1978. 89,
No. 2. P. 663–673. doi:10.1002/pssb.2220890242.
SPQEO, 2019. V. 22, N 1. P. 5-10.
Akinlami J.O., Omeike M.O. and Akindiilete A.J. Electronic, structural and paramagnetic properties of …
9
6. Nakanishi Y., Ito T., Hatanaka Y., Shimaoka G.
Preparation and luminescent properties of SrSe:Ce
thin films. Appl. Surf. Sci. 1993. 65–66. P. 515–519.
7. Wei S.H., Zunger A. Role of metal d states in II-VI
semiconductors. Phys. Rev. B. 1988. 37. P. 8958.
8. Kuhn A., Chevy A., Naud M.J. Preparation and
some physical properties of magnesium telluride
single crystals. J. Cryst. Growth. 1971. 9. P. 263–
265.
9. Klemm W., Wahl K. Notiz Über das
Magnesiumtellurid. Z. Anorg. Allg. Chemist. 1951.
266. P. 289.
10. Parker S.G., Reinberg A.R., Pinnel J.E., Holton
W.C. Preparation and properties of MgxZn1 − xTe. J.
Electrochem. Soc. 1971. 118, Issue 6. P. 979.
11. Waag A., Heinke H., Scholl S., Becker C.R.,
Landwehr G. Growth of MgTe and Cd1−xMgxTe thin
films by molecular beam epitaxy. J. Crystal
Growth. 1993. 131, Issue 3-4. P. 607–611.
12. Guo L., Hu G., Feng W.J., Zhang S.T. Structural,
elastic, electronic and optical properties of Zinc-
Blende MTe (M = Zn/Mg). Acta Physico-Chimica
Sinica. 2013. 29, No 5. P. 929–936.
13. Li T., Luo H., Greene R.G., Ruoff A.L., Trail S.S.,
DiSalvo F.J., Jr. High pressure phase of MgTe:
Stable structure at STP? Phys. Rev. Lett. 1995. 74,
No 26. P. 5232–5235.
14. Chakrabarti A. Role of NiAs phase in pressure-
induced structural phase transitions in IIA-VI
chalcogenides. Phys. Rev. B. 2000. 62. P. 1806.
15. Drief F., Tadjer A., Mesri D., Aourag H. First
principles study of structural, electronic, elastic and
optical properties of MgS, MgSe and MgTe.
Catalysis Today. 89, No 3. P. 343–355
16. Duman S., Bağcı S., Tütüncü H.M., and Srivastava
G.P. First-principles studies of ground-state and
dynamical properties of MgS, MgSe, and MgTe in
the rocksalt, zinc blende, wurtzite, and nickel
arsenide phases. Phys. Rev. B. 2006. 73. P. 205201.
17. Rached D., Rabah M., Khenata R., Benkhettou N.,
Baltache H., Maachou M., Ameri M. High pressure
study of structural and electronic properties of
magnesium telluride. J. Phys. Chem. Solids. 2006.
67, No 8. P. 1668–1673.
18. Gokhan G. First principles vibrational dynamics of
magnesium telluride. J. Phys. Chem. Solids. 2010.
71, No 9. P. 1388–1392.
19. Kittel C. Introduction to Solid State Physics. 8th
Edition. John Wiley & Sons, New York, 2005.
Chapters 1-3.
20. Ashcroft N.W., Mermin N.D. Solid State Physics.
Holt, Rinehart, and Winston, NY, 1976.
21. Gokhan G., Durandurdu M., Gulseren O. First
principles study of structural phase stability of
wide-gap semiconductors MgTe, MgS and MgSe.
Comput. Mater. Sci. 2009. 47, No 2. P. 593–598.
22. Perdew J.P., Bueke K., Ernzerhof M. Generalised
gradient approximation made simple. Phys. Rev.
Lett. 1996. 77. P. 3865.
23. Perdew J.P. and Wang Y. Pair-distribution function
and its coupling-constant average for the spin-
polarized electron gas. Phys. Rev. B. 1992. 46. P.
12947.
24. Madu C.A., Onwuagba B.N. Electronic and
structural properties of MgSe, CaSe, SrSe and
BaSe. The African Review of Physics. 2012. 7, No
0017. P. 171–175.
25. D. Rached, N. Benkhettou, B. Soudini, B. Abbar, N.
Sekkal and M. Driz, Electronic structure calculation
of magnesium chalcogenides MgS and MgSe. phys.
status solidi (b). 2003. 240, No 3. P. 565–573.
26. Varshney D., Kaurav N., Sharma U., Singh R.K.
Phase transformation and elastic behavior of MgX
(X = S, Se, Te) alkaline earth chalcogenides. J.
Phys. Chem. Solids. 2008. 69, No 1. P. 60–69.
27. Menéndez-Proupin E., Giannozzi P., Peralta J., and
Gutiérrez G. Ab initio molecular dynamics study of
amorphous CdTeOx alloys: Structural properties.
Phys. Rev. B. 2009. 79. P. 014205.
28. Giannozzi P. and 32 coauthors, QUANTUM
ESPRESSO: a modular and open-source software
project for quantum simulations of materials. J.
Phys. Condens. Mat. 2009. 21. P. 395502. doi:
10.1088/0953-8984/21/39/395502.
29. Quantum-ESPRESSO: a comm. Proj. for high-qual.
DFT-based quant-simulation soft., harmonized by
Paolo G. 〈http://www.quantum-espresso.org〉
&〈http:// www.pwscf.org 〉.
30. Hohenberg P. and Kohn W. Inhomogeneous
electron gas. Phys. Rev. B. 1964. 136. P. 864.
31. Kohn W. and Sham L.J. Self-consistent equations
including exchange and correlation effects. Phys.
Rev. 1965. 140. P. A1133.
32. Pseudo potential ref: http:/www.quantum-
espresso.org/pseudo-search-results/
33. Monkhorst H.J., Pack J.D. Special points for
Brillouin-zone integrations. Phys. Rev. B. 1976. 13,
No 12. P. 5188.
34. Davidson E.R. The iterative calculation of a few of
the lowest eigenvalues and corresponding
eigenvectors of large real-symmetric matrices. J.
Computat. Phys. 1975. 17, Issue 1. P. 87–94.
35. Murnaghan F.D., The Compressibility of Media
under Extreme Pressures. Proc. Natl. Acad. Sci.
USA. 1944. 30, No 9. P. 244–247.
36. Van Camp P.E., Van Doren V.E., Martins J.L.
High-pressure phases of magnesium selenide and
magnesium telluride. Phys. Rev. B. 1997. 55. P.
775.
37. Yang J.-H., Chen S., Yin W.-J., Gong X.G., Walsh
A., Wei S.-H. Electronic structure and phase
stability of MgTe, ZnTe, CdTe, and their alloys in
the B3, B4, and B8 structures. Phys. Rev. B. 2009.
79. P. 245202.
38. Zhang X., Shi G., Li Z. Lattice dynamics study of
magnesium chalcogenides. Commun. Theor. Phys.
2012. 57. P. 295–300.
SPQEO, 2019. V. 22, N 1. P. 5-10.
Akinlami J.O., Omeike M.O. and Akindiilete A.J. Electronic, structural and paramagnetic properties of …
10
39. Hartmann J.M., Cibert J., Kany F. et al.
CdTe/MgTe heterostructures: Growth by atomic
layer epitaxy and determination of MgTe
parameters. J. Appl. Phys. 1996. 80, No 11. P.
6257–6265.
40. Flezsar A. LDA, GW, and exact-exchange Kohn–
Sham scheme calculations of the electronic
structure of sp semiconductors. Phys. Rev. B. 2001.
64. P. 245204.
41. Satish V.K. Material Science, Birla Institute of
Technology and Science Study Resources, India,
2010. Chapter 16.
Authors and CV
Akinlami, Johnson Oluwafemi, born
in 1972, defended his Doctoral
Dissertation in Physics (Theoretical
Condensed Matter Physics) in 2011.
Senior Lecturer at Federal University
of Agriculture, Abeokuta, Ogun State,
Nigeria. Authored over 30 publica-
tions. The area of his scientific interests includes optical
properties of A3B5 and A2B6 compounds, photoemission
study of the electronic structure of A2B6 compounds and
and layered oxysulfide (LaO)CuS, magneto-optical
properties of solids.
Omeike, Mathew Omonigho, born in
1971, defended his Doctoral
Dissertation in Mathematics in 2005.
Professor at Federal University of
Agriculture, Abeokuta, Ogun State,
Nigeria. Authored over 50 publica-
tions. The area of his scientific inte-
rests includes qualitative properties
of solutions of third order delay differential equations,
uniform boundedness of solutions of some third order
ordinary differential equations, Generalized reduced-order
hybrid combination synchronization of three Josephson
junctions via back stepping technique.
Akindiilete, Ayobami Jeremiah, born
in 1984, defended his Master thesis in
Condensed Matter Physics in 2016.
Physics Teacher at Command Day
Secondary School, Ikeja, Lagos,
Nigeria. The area of his scientific
interests is in ab-initio calculation of
the electronic, structural properties of
semiconductors.
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| id | nasplib_isofts_kiev_ua-123456789-215434 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1560-8034 |
| language | English |
| last_indexed | 2026-03-23T19:02:32Z |
| publishDate | 2019 |
| publisher | Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України |
| record_format | dspace |
| spelling | Akinlami, J.O. Omeike, M.O. Akindiilete, A.J. 2026-03-16T11:02:14Z 2019 The electronic, structural and paramagnetic properties of magnesium telluride / J.O. Akinlami, M.O. Omeike, A.J. Akindiilete // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2019. — Т. 22, № 1. — С. 5-10. — Бібліогр.: 41 назв. — англ. 1560-8034 PACS: 71.20.Mq, 75.50.Pp https://nasplib.isofts.kiev.ua/handle/123456789/215434 https://doi.org/10.15407/spqeo22.01.5 This study has examined the ground-state electronic, structural, and, in addition, paramagnetic properties of semiconductor MgTe in its zinc blende phase by using the density functional theory (DFT). Exchange-correlation potentials have been approximated with the Projected Augmented Wave (PAW) Generalized Gradient Approximation (GGA). From the calculated lattice parameter, we determined the bulk modulus and first pressure derivative. Also reported are other ground state properties: density of states (DOS), band structure, projected DOS (PDOS), and magnetic properties. A direct large band-gap of 2.358 eV was observed from the band structure that has close concurrence with the previously reported values. Although this value is also smaller than the reported experimental values, it is the closest of all the calculated values. The magnetic state of the compound was observed to be paramagnetic in the ground state. The authors are grateful to Professor G.A. Adebayo and Dr. P.O. Adebambo of the Department of Physics, Federal University of Agriculture, Abeokuta, Nigeria, for their immense contributions. en Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України Semiconductor Physics Quantum Electronics & Optoelectronics Semiconductor physics The electronic, structural and paramagnetic properties of magnesium telluride Article published earlier |
| spellingShingle | The electronic, structural and paramagnetic properties of magnesium telluride Akinlami, J.O. Omeike, M.O. Akindiilete, A.J. Semiconductor physics |
| title | The electronic, structural and paramagnetic properties of magnesium telluride |
| title_full | The electronic, structural and paramagnetic properties of magnesium telluride |
| title_fullStr | The electronic, structural and paramagnetic properties of magnesium telluride |
| title_full_unstemmed | The electronic, structural and paramagnetic properties of magnesium telluride |
| title_short | The electronic, structural and paramagnetic properties of magnesium telluride |
| title_sort | electronic, structural and paramagnetic properties of magnesium telluride |
| topic | Semiconductor physics |
| topic_facet | Semiconductor physics |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/215434 |
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