Meta-GGA SCAN functional in the prediction of ground state properties of magnetic materials: Review of the current state
V Sokolovskiy, D Baigutlin, O Miroshkina… - Metals, 2023 - mdpi.com
In this review, we consider state-of-the-art density functional theory (DFT) investigations of
strongly correlated systems performed with the meta-generalized gradient approximation …
strongly correlated systems performed with the meta-generalized gradient approximation …
The role of density functional theory in decoding the complexities of hydrogen embrittlement in steels
Hydrogen (H) is considered as the key element in aiding the initiated green energy
transition. To facilitate this, efficient and durable technologies need to be developed for the …
transition. To facilitate this, efficient and durable technologies need to be developed for the …
First Principles Calculations of the Optical Response of LiNiO2
VN Kothalawala, AA Sasikala Devi, J Nokelainen… - Condensed …, 2022 - mdpi.com
We discuss optical properties of layered Lithium Nickel oxide (LiNiO 2), which is an attractive
cathode material for realizing cobalt-free lithium-ion batteries, within the first-principles …
cathode material for realizing cobalt-free lithium-ion batteries, within the first-principles …
First principles calculations of the optical response of LiNiO₂
VN Kothalawala, AA Sasikala Devi, J Nokelainen… - 2022 - oulurepo.oulu.fi
We discuss optical properties of layered Lithium Nickel oxide (LiNiO₂), which is an
attractive cathode material for realizing cobalt-free lithium-ion batteries, within the first …
attractive cathode material for realizing cobalt-free lithium-ion batteries, within the first …
Effect of Hubbard U on calculations of magnetic properties of α ″–Fe16N2
The ordered iron nitride phase α ″–Fe 16 N 2 has been a potential candidate for rare-earth
free magnets with giant saturation magnetization, but first-principles electronic-structure …
free magnets with giant saturation magnetization, but first-principles electronic-structure …