First-principles studies of ground-state and dynamical properties of MgS, MgSe, and MgTe in the rocksalt, zinc blende, wurtzite, and nickel arsenide phases

Duman, S.; Baǧcı, S.; Tütüncü, H. M.; Srivastava, G. P.

doi:10.1103/physrevb.73.205201

Cited by 120 publications

(26 citation statements)

References 37 publications

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“…They predicted an indirect band gap of 2.208 eV. There are several other calculated, [7] [8] [9] [10] [11], indirect band gap values of rock salt MgS, obtained with ab-initio LDA potentials. Five (5) of these values were within the range of 2.5 to 2.7 eV.…”

Section: Background and The Motivation For This Workmentioning

confidence: 99%

Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure

Bhandari¹,

Bamba²,

Malozovsky³

et al. 2018

JMP

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We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on these properties, except for the bulk modulus, these results are predictions. Our calculations utilized the Ceperley and Alder local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO).The key difference between our computations and other previous ab-initio DFT ones stems from our use of successively larger basis sets, in consecutive, self-consistent calculations, to attain the ground state of the material. We predicted an indirect (Γ-X) band gap of 3.278 eV for a room temperature lattice constant of 5.200Å. We obtained a predicted low temperature indirect (Γ-X) band gap of 3.512 eV, using the equilibrium lattice constant of 5.183Å. We found a theoretical value of 79.76 GPa for the bulk modulus; it agrees very well with the experimental finding of 78 ± 3.7 GPa.

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Section: Background and The Motivation For This Workmentioning

confidence: 99%

Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure

Bhandari¹,

Bamba²,

Malozovsky³

et al. 2018

JMP

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“…Drief et al [13] calculated the direct band gap of zb-MgS to be 3.371 eV, using the full potential linearized augmented plane wave (FP-LAPW) method. Various computational research groups [14][15][16] calculated the direct band gap of zb-MgS to be in a range of 3.10 eV to 3.46 eV with LDA potentials. Several other groups [17][18][19][20] have computed the electronic properties of zb-MgS with generalized gradient approximation (GGA) potentials.…”

Section: Introductionmentioning

confidence: 99%

First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide

et al. 2020

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We have studied electronic, structural, and transport properties of zinc-blende magnesium sulfide (zb-MgS). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) method. Our computational method is able to reach the ground state of a material, as dictated by the second theorem of density functional theory (DFT). Consequently, our findings have the physical content of DFT and agree with available, corresponding experimental ones. The calculated band gap of zb-MgS, a direct gap equal to 4.43 eV, obtained at the experimental lattice constant of 5.620 Å, completely agrees with the experimental band gap of 4.45 ± 0.2 eV. We also report total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated pDOS also agree with the experiment for the description of the states at the top and the bottom of the valence and conduction bands, respectively.

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“…The ZnSe-based crystals are transparent in the visible (the optical band gap of ZnSe is 2.7 eV at room temperature 29 ) and thus well-suited for a Raman study in ‘transmission’. Moreover, owing to a large difference in the Zn (~65) and Mg (~24) atomic masses, the Reststrahlen bands of the wurtzite-type ZnSe 30 and MgSe 31 compounds are well separated, i.e. by ~20 cm −1 , which is needed for the PP int mode to exhibit a pronounced S -like dispersion.…”

Section: Introductionmentioning

confidence: 99%

Defect-induced ultimately fast volume phonon-polaritons in the wurtzite Zn0.74Mg0.26Se mixed crystal

Dicko

Pagès

Shoker

et al. 2019

Sci Rep

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Volume-phonon-polaritons ( VPP ’s) propagating at a light-in-vacuum-like speed are identified in the wurtzite-type Zn 0.74 Mg 0.26 Se mixed crystal by near-forward Raman scattering. Their detection is selective to both the laser energy and the laser polarization, depending on whether the ordinary ( n 0 ) or extraordinary ( n e ) refractive index is addressed. Yet, no significant linear birefringence ( n 0 n e ) is observed by ellipsometry. The current access to ultrafast VPP ’s is attributed to the quasi-resonant Raman probing of an anomalous dispersion of n 0 due to impurity levels created deep in the optical band gap by oriented structural defects. The resonance conditions are evidenced by a dramatic enhancement of the Raman signals due to the polar modes. Hence, this work reveals a capacity for the lattice defects’ engineering to “accelerate” the VPP ’s of a mixed crystal up to light-in-vacuum-like speeds. This is attractive for ultrafast signal processing in the terahertz range. On the fundamental side we provide an insight into the VPP ’s created by alloying ultimately close to the center of the Brillouin zone.

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First-principles studies of ground-state and dynamical properties of MgS, MgSe, and MgTe in the rocksalt, zinc blende, wurtzite, and nickel arsenide phases

Cited by 120 publications

References 37 publications

Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure

Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure

First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide

Defect-induced ultimately fast volume phonon-polaritons in the wurtzite Zn0.74Mg0.26Se mixed crystal

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