Theoretical investigation of magnesium and selenium concentration dependent elastic properties of zinc blende specimens under the MgxZn1-xSeyTe1-y quaternary system with density functional FP-LAPW approach

2021 ◽  
pp. 103840
Author(s):  
Debankita Ghosh ◽  
Sayantika Chanda ◽  
Manish Debbarma ◽  
Bimal Debnath ◽  
Surya Chattopadhyaya
Keyword(s):  
Elastic Properties ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Quaternary System ◽  
Selenium Concentration ◽  
Zinc Blende

Structural and elastic properties of ZrN and HfN: ab initio study

2014 ◽  
Vol 92 (9) ◽  
pp. 1058-1061 ◽  
Author(s):  
Anurag Srivastava ◽  
Bhoopendra Dhar Diwan
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Zirconium Nitride ◽  
Energy Calculation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Hafnium Nitride ◽  
Zinc Blende ◽  
The Density Functional Theory ◽  
The Stability

The present paper discusses the density functional theory based stability analysis of zirconium nitride and hafnium nitride in its rocksalt (B1), CsCl (B2), and zinc blende (B3) type phases. The ground state total energy calculation approach of the system has been used through the generalized gradient approximation parameterized with revised Perdew–Burke–Ernzerhof as exchange correlation functional. The present theoretical analysis confirms the stability trend of phases from most stable to less stable as B1 → B2 → B3. The study also reports the analysis of elastic properties of these nitrides in its most stable B1-type phase.

scholarly journals Elastic Properties and the Band Gap ofAlNxP1-xSemiconductor Alloy: A Comparative Study of VariousAb InitioApproaches

2016 ◽  
Vol 2016 ◽  
pp. 1-7 ◽  
Author(s):  
M. P. Polak ◽  
M. J. Winiarski ◽  
K. Wittek ◽  
P. Scharoch
Keyword(s):  
Band Gap ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Elastic Moduli ◽  
Composition Range ◽  
Relaxation Coefficient ◽  
Zinc Blende ◽  
Density Functional Perturbation Theory ◽  
Semiconductor Alloy

Structural and elastic properties ofAlNxP1-x, a novel semiconductor alloy, are studied from the first principles in both zinc-blende and wurtzite structures. Performances of thefinite difference(FD) method and thedensity functional perturbation theory(DFPT) are tested and compared. Both of these methods are applied to two different approaches of alloy simulation, a supercell of 16 and 32 atoms (for zinc-blende and wurtzite structures, resp.) and thealchemical mixing(AM) method, where the pseudopotentials are mixed in an appropriate way to form an alloy. All elastic properties, including the elastic tensors, elastic moduli, Poisson’s ratio, B/G, and relaxation coefficient, as well as lattice parameters are calculated using all said methods. Conclusions about the use of the approaches investigated in this paper and about their performance are drawn. In addition, in both crystal structures, the band gap is studied in the whole composition range using the MBJLDA functional. The band gap bowings are unusually high, which confirms earlier reports.

ELECTRONIC AND ELASTIC PROPERTIES OF ZINC-BLENDE MgSe

2013 ◽  
Vol 27 (09) ◽  
pp. 1350027 ◽  
Author(s):  
B. I. ADETUNJI ◽  
P. O. ADEBAMBO ◽  
J. O. AKINLAMI ◽  
G. A. ADEBAYO
Keyword(s):  
Band Structure ◽  
Elastic Properties ◽  
Cohesive Energy ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Electronic Band Structure ◽  
Density Of State ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Zinc Blende

In the present study, ground state and elastic properties of semiconductor MgSe in zinc-blende phase are investigated using density functional theory (DFT). Exchange-correlation potentials are approximated with the generalized gradient approximation (GGA). From the calculated bulk modulus, we determine the refractive index, plasmon energy, cohesive energy and micro-hardness of the MgSe semiconductor binary alloy. The density of state (DOS), projected density of state (PDOS), phonon dispersion frequencies, charged density, electronic band structure and dielectric functions are also reported. From the band structure, a direct band gap of 2.50 eV was observed in close agreement with other reported calculations, but lower than the experimental value of 3.60 eV. Along the high symmetries directions, we found a striking resemblance between MgSe and a III–V semiconductor, while the high cohesive energy in MgSe suggests filled bonding orbitals which might result in decrease in atomic volume with corresponding increased compression of the s-orbitals under any transition series.

Electronic and Elastic Properties of TlX (X = N, P, As and Sb) in Zinc-Blende Structure

2019 ◽  
Vol 297 ◽  
pp. 82-94
Author(s):  
Amira El Hassasna ◽  
Abderrachid Bechiri
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Local Density ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Zinc Blende ◽  
Linearized Augmented Plane Wave

In this work we investigated the structural, electronic and elastic properties of TlN, TlP, TlAs and TlSb compounds in the zinc-blende phase, the lattice parameter, bulk modulus, band structure, and elastic constants have been calculated by employing the full potential linearized augmented plane wave method based on density functional theory of the exchange-correlation potentials including local density approximation, PBE generalized gradient, and Wu-Cohen generalized gradient are used. Furthermore, the modified Backe-Johnson (mBJ) potential has been utilized for the calculation of the energy gap. The present results are compared with other available theoretical values obtained.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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