Vikas Nayak | Jiwaji University Gwalior M.P. (original) (raw)
Address: Bhopal, India
less
Related Authors
INDIAN AGRICULTURAL RESEARCH INSTITUTE, NEW DELHI, INDIA
Uploads
Papers by Vikas Nayak
International Journal of Engineering Trends and Technology, 2014
DAE SOLID STATE PHYSICS SYMPOSIUM 2018
The complex oxides are very fascinating materials because of the interesting structures and wide ... more The complex oxides are very fascinating materials because of the interesting structures and wide variety of properties associated with them such as superconductors, ideal semiconductors, magnetic materials, catalysts, ferroelectrics, dielectrics, electrode materials for batteries, fuel cells and so on. The Structural and electronic properties of Lnn+1NinO2n+2 (Ln=La, Ce, Pr, Pm; n=3) are investigated by performing the full-potential linearized augmented plane wave method. The results related to La4Ni3O8 are in excellent agreement with the reported data. While, the results for Ce4Ni3O8, Pr4Ni3O8 and Pm4Ni3O8; are reported for the first time. We expect that the obtained results will be very useful for future experimental research.
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids, 2016
Advanced Science Letters, 2015
Conference Papers in Science, 2014
The quantum mechanical calculations based on density functional theory (DFT) have been performed ... more The quantum mechanical calculations based on density functional theory (DFT) have been performed to study ground state structural and electronic properties of BeH2and along with doping of two (BeH2+ 2H) and four (BeH2+ 4H) hydrogen atoms. The generalized gradient approximation (GGA) has been employed for the exchange correlation energy. The most stable space group of BeH2isIbam. Its optimized equilibrium unit cell volume, bulk modulus and its first-order pressure derivative, and electronic properties have been obtained. Our predicted unit cell parameters for BeH2 a=9.2463 Å,b=4.2352 Å, andc=7.8464 Å are in very good agreement with the earlier reported experimental and theoretical results. The electronic band structure of BeH2shows its behavior as an insulator. The stability of BeH2along with doped hydrogen atoms increases, while the energy band gap decreases with the increase in number of doped hydrogen atoms. On these bases, we predict that BeH2is a promising material for hydrogen...
International Journal of Engineering Trends and Technology, 2014
DAE SOLID STATE PHYSICS SYMPOSIUM 2018
The complex oxides are very fascinating materials because of the interesting structures and wide ... more The complex oxides are very fascinating materials because of the interesting structures and wide variety of properties associated with them such as superconductors, ideal semiconductors, magnetic materials, catalysts, ferroelectrics, dielectrics, electrode materials for batteries, fuel cells and so on. The Structural and electronic properties of Lnn+1NinO2n+2 (Ln=La, Ce, Pr, Pm; n=3) are investigated by performing the full-potential linearized augmented plane wave method. The results related to La4Ni3O8 are in excellent agreement with the reported data. While, the results for Ce4Ni3O8, Pr4Ni3O8 and Pm4Ni3O8; are reported for the first time. We expect that the obtained results will be very useful for future experimental research.
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids, 2016
Advanced Science Letters, 2015
Conference Papers in Science, 2014
The quantum mechanical calculations based on density functional theory (DFT) have been performed ... more The quantum mechanical calculations based on density functional theory (DFT) have been performed to study ground state structural and electronic properties of BeH2and along with doping of two (BeH2+ 2H) and four (BeH2+ 4H) hydrogen atoms. The generalized gradient approximation (GGA) has been employed for the exchange correlation energy. The most stable space group of BeH2isIbam. Its optimized equilibrium unit cell volume, bulk modulus and its first-order pressure derivative, and electronic properties have been obtained. Our predicted unit cell parameters for BeH2 a=9.2463 Å,b=4.2352 Å, andc=7.8464 Å are in very good agreement with the earlier reported experimental and theoretical results. The electronic band structure of BeH2shows its behavior as an insulator. The stability of BeH2along with doped hydrogen atoms increases, while the energy band gap decreases with the increase in number of doped hydrogen atoms. On these bases, we predict that BeH2is a promising material for hydrogen...