Ab initio study of the structural, electronic, and optical properties of MgTiO3 perovskite materials doped with N and P
A Bouzaid, Y Ziat, H Belkhanchi… - E3S Web of …, 2024 - e3s-conferences.org
This study investigates the electronic, optical, and structural properties of MgTiO 3 perovskite
materials, whether pure or doped with elements such as nitrogen (N) and phosphorus (P) …
materials, whether pure or doped with elements such as nitrogen (N) and phosphorus (P) …
[HTML][HTML] First-Principles Calculations of the Structural, Mechanical, Optical, and Electronic Properties of X2Bi4Ti5O18 (X = Pb, Ba, Ca, and Sr) Bismuth-Layered …
A Hussain, F Kainat, N Jabeen, A Yaqoob, T Abbas… - Crystals, 2024 - mdpi.com
For the first time, density functional theory (DFT) calculations have been employed for the
measurement of the structural, mechanical, optical, and electrical properties of a bismuth …
measurement of the structural, mechanical, optical, and electrical properties of a bismuth …
Investigation of Diameter Regulated SnS2 Nanotube for Photocatalytic Activity: A Hybrid Density Functional Calculation
Y Zhang, Y Zhu, H Zhao, C Wang, L Zhang - Catalysis Letters, 2024 - Springer
To explore the potential photocatalytic performance of SnS2 nanotube, we have employed
density functional theory (DFT) to predict the photocatalytic performance of SnS2 single …
density functional theory (DFT) to predict the photocatalytic performance of SnS2 single …
Growth optimization and DFT investigation of doping effect on properties of VS2 monolayer crystals
The vanadium disulfide (VS2) material, a prominent member of the two-dimensional
materials family, has great potential to bridge the performance gap between current …
materials family, has great potential to bridge the performance gap between current …
Study of electronic and optical properties of CdI2 modulated by electric field: a first-principles study
X Bai, Q Jiang, P Song, ZP Jia, S Lu, ZK Gao… - Optics …, 2023 - opg.optica.org
We found that an out-of-plane vertical electric field of 1.0 V/Ang helps to maintain the
thermodynamic and kinetic stability of monolayer CdI_2. The results indicated that the …
thermodynamic and kinetic stability of monolayer CdI_2. The results indicated that the …
Thermodynamic Analysis of the Equilibrium Vapor Phase Composition of the Cd-I2 System
OV Rybak - 2024 - essuir.sumdu.edu.ua
The thermodynamic analysis of the composition of the vapor phase of the Cd-I2 system in
the temperature range of 298-2000 K at the values of the total pressure in the system from …
the temperature range of 298-2000 K at the values of the total pressure in the system from …