Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "density functional theory"
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Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
(MDPI, 2023)Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab ... -
Electronic, optical, and vibrational properties of an AgAlS2 crystal in a high-pressure phase
(MDPI, 2023)The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal ... -
First Principles Calculations of Hydrogen Evolution Reaction and Proton Migration on Stepped Surfaces of SrTiO3
(Wiley, 2023)Recent research suggests that photocatalytic activity toward water splitting of strontium titanate SrTiO3 (STO) is enhanced by creating multifaceted nanoparticles. To better understand the source of this activity, a ... -
On the Symmetry, Electronic Properties, and Possible Metallic States in NASICON-Structured A4V2(PO4)3 (A = Li, Na, K) Phosphates
(2023)In this work, the electronic structure and properties of NASICON-structured A4V2(PO4)3, where A = Li, Na, K were studied using hybrid density functional theory calculations. The symmetries were analyzed using a group ... -
Simulation of a Single-Electron Device Based on Endohedral Fullerene (KI)@C180
(MDPI, 2023)The progress of modern electronics largely depends on the possible emergence of previously unknown materials in electronic technology. The search for and combination of new materials with extraordinary properties used for ...