Transformation of Band Energy Structure of Solid Solutions CdMnTe

Petrus, R. Yu.; Ільчук, Г. А.; Sklyarchuk, V.; Kashuba, A. I.; Semkiv, І. V.; Zmiiovska, E. O.

doi:10.21272/jnep.10(6).06042

Cited by 15 publications

(9 citation statements)

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“…The hybrid HSE06 functional, combined with the Green's function approach, led to excellent agreement with the measured band gaps for the wurtzite crystals ZnX (X = O, S, Se, Te) [10]. It is established that the use of the hybrid functional PBE0 provides better comparison of the band gap in the solid solution CdMnTe [11] with the experiment [12]. In addition, the elastic properties of the MnCoSi crystal have not yet been studied.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure, Magnetic and Mechanical Properties of MnCoSi Half-Heusler Alloy

Syrotyuk¹

2021

Metallofiz. Noveishie Tekhnol.

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In this work the electronic properties of the MnCoSi half-Heusler alloy are evaluated within the formalism of the electron density functional. The calculations are made using ABINIT code in two approaches. They are based on the projector augmented waves (PAW) and on the norm-conserving pseudopotentials (NCPP). The hybrid exchange-correlation functional PBE0, which allows to remove partly the self-interaction of strongly correlated 3d electrons of Co and Mn atoms, is implemented on the PAW basis. The electronic energy spectra of the MnCoSi crystal in the magnetic and nonmagnetic phases have been evaluated in the PAW basis states. In the process of optimizing the crystal structure, the interpolants of total energy E(V) and pressure P(V) as the functions of volume, and V(P) as a function of pressure are found. Based on these dependencies, the bulk modulus B 0 = 196.1 GPa is found. As established, in the magnetic state the MnCoSi material is a metal for spin up and a semiconductor for spin down. In the non-magnetic state, the material is a metal. Electronic properties are obtained for the uncompressed and compressed states of the crystal. The pressure dependencies of the magnetic moment of atoms are also found. Within the second approach (NCPP), the elastic constants c 11 , c 12 , and c 44 are calculated, from which the moduli of elasticity, a sound waves velocities, and Debye temperature are derived. The bulk modulus B 0 = 197.1 GPa found in this approach is well compared with one obtained on the PAW basis.

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Section: Introductionmentioning

confidence: 99%

Electronic Structure, Magnetic and Mechanical Properties of MnCoSi Half-Heusler Alloy

Syrotyuk¹

2021

Metallofiz. Noveishie Tekhnol.

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“…Among numerous theoretical studies of the electron band structure [3,7,8,14,16,20,22,25,29,30], optical parameters [14,15,22,25,30] and effective mass [30][31][32] of CdSe-CdTe compounds, we have not found the corresponding results for the effective mass and elastic properties of Cd 16 Se 15 Te solid state solution corresponding to the tellurium content x = 0.0625. This value of tellurium content may be characteristic of the CdSe 1−x Te x solid state solutions possessing the zinc blend cubic structure.…”

Section: Introductionmentioning

confidence: 68%

“…This is due to the clear band gap E g dependence on the selenium content x of the material, CdTe 1−x Se x . The band gap changes from E g = 1.44 eV for CdTe [17][18][19][20]) to E g = 1.68 eV for CdSe [21][22][23]. It is also important that the above values of band gaps correspond to the near IR photon energy range, in which many commercial laser sources are accessible.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

Kashuba¹,

Andriyevsky²,

Ільчук³

et al. 2021

Condens. Matter Phys.

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The electronic band structure and elastic properties of the Cd16Se15Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.

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“…5). Ширина запрещенной зоны пленок CdSe определялась путем экстраполяции линейной части спектральной зависимости квадрата коэффициента поглощения (αhν) 2 − f (hν) к оси энергии фотонов [14,30]. Определенное значение оптической ширины запрещенной зоны пленки CdSe составляет 1.68 eV.…”

Section: результаты и обсуждениеunclassified

Особенности оптических и энергетических свойств тонких пленок CdSe

Ильчук¹,

Петрусь²,

Кашуба³

et al. 2020

Журнал Технической Физики

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The paper presents the results of experimental and theoretical studies of the optical and energy properties of thin CdSe films obtained by the closed space sublimation. The synthesis method, the results of structural and optical studies of thin CdSe films deposited on the surface of a quartz substrate are presented. The quality of the films was analyzed by x-ray diffraction, energy dispersive analysis and scanning electron microscopy. Within the framework of the pseudopotential method, the dynamics of changes in the parameters of the CdSe films electronic subsystem is theoretically studied. The direct-gap nature of the forbidden gap of the film is established. Based on the density of states, the genesis of the conduction band and the valence band is established. Using the Kramers – Kronig relation, we obtained spectra of optical dielectric functions, optical reflection, refractive and extinction indexes, which satisfactorily correlate with the obtained experimental data.

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Transformation of Band Energy Structure of Solid Solutions CdMnTe

Cited by 15 publications

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Electronic Structure, Magnetic and Mechanical Properties of MnCoSi Half-Heusler Alloy

Electronic Structure, Magnetic and Mechanical Properties of MnCoSi Half-Heusler Alloy

Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

Особенности оптических и энергетических свойств тонких пленок CdSe

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