First-principles investigations of electronic properties and optical spectra of Cd1−xMnxTe dilute magnetic semiconductors

Gueddim, A.; Madjet, Mohamed; Zerroug, S.; Bouarissa, N.

doi:10.1007/s11082-016-0818-1

Cited by 15 publications

(4 citation statements)

References 22 publications

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“…In view of its great technological importance, Cd1-xMnxTe alloy has been a subject of various theoretical investigations, from empirical [11] to first principles based on the density functional theory (DFT) [12][13][14][15][16][17][18][19]. Although the overall picture regarding its structural, electronic and optical properties has been thoroughly studied, some details concerning energy position and hybridization of the Mn 3d-state are still questionable.…”

Section: Introductionmentioning

confidence: 99%

“…Although the overall picture regarding its structural, electronic and optical properties has been thoroughly studied, some details concerning energy position and hybridization of the Mn 3d-state are still questionable. Most of the published ab initio studies were performed using the pseudo-potential or the full-potential linearized-augmented plane wave methods within the local density approximation (LDA) [12] or the generalized gradient approximation (GGA) [13][14][15][16][17][18][19]. One of the main drawbacks of DFT approximations, such as the LDA and GGA, is the underestimation the band gap of semiconductors and insulators compared to the experimental gaps.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy

Yuriychuk

Fochuk

Bolotnikov

et al. 2019

Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXI

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The structural, electronic and magnetic properties of Cd1-xMnxTe alloy in the zinc-blende (ZB) phase were studied within the framework of spin-polarized density functional theory using the generalized gradient approximation (GGA). We employed the GGA+ U SIC (GGA method plus self-interaction correction potential), which gives a better description of systems with strong Coulomb correlations of the d-electrons. In this paper, we first discuss implementation of the GGA+U method to the ground state calculations of pure CdTe and ferromagnetic MnTe. The alloys are modelled at selected compositions as ordered structures described in terms of periodically repeated supercells for the compositions of x = 0.25, 0.5, and 0.75. The compositional dependences of the lattice constant, electronic band structure and partial densities of states of the ferromagnetic Cd1-xMnxTe alloy were also studied. We estimated the spin-exchange splitting energies produced by the Mn 3d-states and determined the exchange constants for the conduction and valence bands of the alloy. The energy positions of the occupied and unoccupied Mn 3d-bands in the electronic structure of the ferromagnetic Cd1-xMnxTe alloy are also presented. Our calculations based on the GGA+ U SIC approach agree well with the available experimental data and other calculations.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy

Yuriychuk

Fochuk

Bolotnikov

et al. 2019

Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXI

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“…for H, Li, and Na, respectively. The k-sampling over the Brillouin zone was performed up to a 13×13×13 Monkorst-Pack [17][18][19][20] mesh for both considered materials. The number of k-points and the plane wave cut-off energy varied in such a manner as to obtain total energy convergence.…”

Section: Computational Methodologymentioning

confidence: 99%

DFT Investigation of the Structual and Optoelectronic Properties of Alkali Metal Hydrides MH (M=Li, Na)

Iliass

Ziani

Gueddim

et al. 2022

Eng. Technol. Appl. Sci. Res.

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This paper presents ab initio calculations within the Density Functional Theory (DFT) for the structural and optoelectronic properties of the alkali metal hydrides LiH and NaH in rocksalt structure (B1). This study used the Generalized Gradient Approximation (GGA) of Wu-Cohen to consider the electronic exchange and correlation interactions. In addition, the Tran-Blaha modified Becke-Johnson exchange potential was used with the GGA approach (GGA-TBmBJ) to calculate the band structure with high accuracy. The structural properties, namely the lattice parameter, the bulk modulus, and the pressure derivative of the bulk modulus were determined and found to be generally in good agreement with other research findings. Furthermore, the energy band gaps, the Density Of States (DOS), the static and high-frequency dielectric constant, along the refractive index were addressed and analyzed. These results could be useful for hydrogen storage purposes.

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“…This control can be easily obtained by alloying binary compounds to obtain ternary semiconductor alloys such as GaAs 1-x N x , GaSb 1x N x , or InAs 1-x N x [36][37][38][39]. Other alloys that contain low concentration magnetic elements, called dilute magnetic semiconductors, can also be considered [40][41][42][43]. Their gaps are controllable by varying the concentration of the magnetic element and also by taking advantage of the spin channels.…”

Section: Effect Of the Angle Of Incidence For A Stack Of Anti-reflect...mentioning

confidence: 99%

Porous Silicon Antireflective Coatings for Silicon Solar Cells

Mouafki

Bouaïcha

Hedibi

et al. 2022

Eng. Technol. Appl. Sci. Res.

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This study presents a numerical investigation of the reflectivity of a Single Anti-Reflective Layer (SARL) and a stack of antireflective layers made of porous silicon. The stack consists of a certain number of periods, and each period contains two layers with different porosity. The simulations were conducted using the well-known Stratified Medium Theory (SMT) framework and the effect of porosity was studied. The optimal value was determined at 60% for the SARL and 65/55% for the stack of 12 periods and 6 layers. The angle of incidence was found to have more influence on the stack reflection than on the SARL reflection. The results of this investigation show that porous silicon can be used as an effective anti-reflective coating for silicon solar cells.

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First-principles investigations of electronic properties and optical spectra of Cd1−xMnxTe dilute magnetic semiconductors

Cited by 15 publications

References 22 publications

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy

DFT Investigation of the Structual and Optoelectronic Properties of Alkali Metal Hydrides MH (M=Li, Na)

Porous Silicon Antireflective Coatings for Silicon Solar Cells

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