Pd-functionalized 2D TMDC MoTe2 monolayer as an efficient glucose Sensor: A First-principles DFT study
The glucose concentration in human blood is an essential predictor for diagnosing and
monitoring symptoms related to diabetes mellitus. In the current scenario of increasing …
monitoring symptoms related to diabetes mellitus. In the current scenario of increasing …
First-principles computation of new series of quaternary Heusler alloys CoScCrZ (Z= Al, Ga, Ge, In): a study of structural, magnetic, elastic and thermal response for …
Various physical properties of CoScCrZ (Z= Al, Ga, Ge, In) Heusler alloys (HAs) are
examined using full potential linearised augmented plane wave (FP-LAPW) method within …
examined using full potential linearised augmented plane wave (FP-LAPW) method within …
DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY2 (X= Sb, Bi; Y= S, Se, Te) molecules
P Ranjan, K Balasubramanian… - Journal of Physics D …, 2023 - iopscience.iop.org
The structural, electronic, spectral and optical properties of the ternary semiconducting
material CuXY 2 (X= Sb, Bi; Y= S, Se, Te) are computed using the density functional theory …
material CuXY 2 (X= Sb, Bi; Y= S, Se, Te) are computed using the density functional theory …
Phase stability and the effect of lattice distortions on electronic properties and half-metallic ferromagnetism of Co2FeAl Heusler alloy: an ab initio study
Density functional theory calculations within the generalized gradient approximation are
employed to study the ground state of Co 2 FeAl. Various magnetic configurations are …
employed to study the ground state of Co 2 FeAl. Various magnetic configurations are …
Effect of the Lattice-distortion on the Electronic Structure and Magnetic Anisotropy of the CoFeCrGa Spin Gapless Semiconductor: A First Principal Study
The impact of uniform lattice strain (with lattice parameter (LP), $ a= 5.62$-$5.83 $\r {A}) and
tetragonal lattice distortion (with $0.8\leq c/a\leq1. 2$ and $ V_0 $ volume; resulting LP: $ a …
tetragonal lattice distortion (with $0.8\leq c/a\leq1. 2$ and $ V_0 $ volume; resulting LP: $ a …