Proton-polaron and thermionic identity of BaCeO3 polymorph for intermediate temperature fuel cell technology: A first principles and molecular dynamics approach
This study employs first principles and classical molecular dynamics approach to investigate
distinct proton landscape and scattering events among aristotype and hettotype BaCeO 3 …
distinct proton landscape and scattering events among aristotype and hettotype BaCeO 3 …
Strong-coupling superconductivity of the Heusler-type compound : Ab initio studies
G Kuderowicz, B Wiendlocha - Physical Review B, 2023 - APS
The ScAu 2 Al superconducting Heusler-type compound was recently characterized to have
the highest critical temperature of T c= 5.12 K and the strongest electron-phonon coupling …
the highest critical temperature of T c= 5.12 K and the strongest electron-phonon coupling …
Variational density functional perturbation theory for metals
Density functional perturbation theory (DFPT) is a well-established method to study
responses of molecules and solids, especially responses to atomic displacements or to …
responses of molecules and solids, especially responses to atomic displacements or to …
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Density-functional theory methods and codes adopting periodic boundary conditions are
extensively used in condensed matter physics and materials science research. In 2016, their …
extensively used in condensed matter physics and materials science research. In 2016, their …
Spectral-partitioned Kohn-Sham density functional theory
We introduce a general, variational scheme for systematic approximation of a given Kohn-
Sham free-energy functional by partitioning the density matrix into distinct spectral domains …
Sham free-energy functional by partitioning the density matrix into distinct spectral domains …
[HTML][HTML] Constant potential energetics of metallic and semiconducting electrodes: A benchmark study on 2D materials
H Oschinski, NG Hörmann, K Reuter - The Journal of Chemical …, 2024 - pubs.aip.org
Grand-canonical (GC) constant-potential methods within an implicit solvent environment
provide a general approach to compute the potential-dependent energetics at electrified …
provide a general approach to compute the potential-dependent energetics at electrified …
Strain-induced enhancement of the charge-density-wave in the kagome metal ScVSn
The kagome geometry is an example of frustrated configuration in which rich physics takes
place, including the emergence of superconductivity and charge density wave (CDW) …
place, including the emergence of superconductivity and charge density wave (CDW) …
제일원리전산모사법을이용한폐양액수전해용코발트산화물촉매의흡착이온특성연구
우주완, 이종민, 서민호 - 한국표면공학회지, 2023 - dbpia.co.kr
In the industry, it is recognized that human activities significantly lead to a large amount of
wastewater, mainly due to the increased use of water and energy. As a result, the growing …
wastewater, mainly due to the increased use of water and energy. As a result, the growing …
Borophene and Graphene for Non-Enzymatic Biosensor-ab-initio study
OA Ismail - 2023 - fount.aucegypt.edu
Non-enzymatic glucose sensing holds promise to overcome limitations associated with
glucose oxidase, such as oxygen dependence and short shelf life. This study explores the …
glucose oxidase, such as oxygen dependence and short shelf life. This study explores the …