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Computational exploration of hexahydride materials (K2SiH6 and Rb2SiH6); structural, mechanical, thermodynamic, optic, electronic and dynamic properties
The development of new metal hydrides depends mainly on the design and theoretical
exploration of these materials. Using density functional theory is an effective method to …
exploration of these materials. Using density functional theory is an effective method to …
First principles exploration of structural, mechanical, thermodynamic, optic, electronic and dynamic properties of MgNiX (X= Bi, Ge, Sb) for energy storage applications
Energy storage material development is primarily dependent on their design and theoretical
exploration. Using density functional theory is a good way to achieve this. To do that, MgNiX …
exploration. Using density functional theory is a good way to achieve this. To do that, MgNiX …
First-principles investigation of structural, elastic, anisotropic, dynamic, electronic, thermo-physical, and optical properties of two-dimensional trigonal M2N (M= V, Nb …
S Yamçıçıer - Physica B: Condensed Matter, 2025 - Elsevier
In this study, the structural, mechanical, elastic, electronic, optical, and thermophysical
properties of two-dimensional trigonal M 2 N (M= V, Nb, Ta) compounds have been …
properties of two-dimensional trigonal M 2 N (M= V, Nb, Ta) compounds have been …
Investigation of structural, electronic and elastic properties of matlockite-type SrFI under high pressure: An Ab-initio study
Abstract In this study, Matlockite (PbFCl) type SrFI compound with a two-dimensional
layered structure has been studied using density functional theory (DFT) and generalized …
layered structure has been studied using density functional theory (DFT) and generalized …
First-principles study on structural, electronic, and elastic properties of SrFCl
Structural, electronic, and elastic properties of SrFCl, one of the alkaline-earth fluorohalides,
under high pressure were investigated using the Siesta Package Program within the …
under high pressure were investigated using the Siesta Package Program within the …
Electronic, elastic and pressure-induced phase transitions of tetragonal NaBH4 under high pressure.
Ç YAMÇIÇIER - High Temperatures-High Pressures, 2023 - search.ebscohost.com
In this study; the structural, electronic and mechanical properties of sodium borohydride
(NaBH4) compound were studied under high hydrostatic pressure from 0 to 300 GPa using …
(NaBH4) compound were studied under high hydrostatic pressure from 0 to 300 GPa using …
Elastic, Electronic, Dynamic and Thermodynamic Properties of YbPdH3
S Al - Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü …, 2024 - dergipark.org.tr
A comprehensive computational investigation has been carried out for YbPdH3 via first
principles calculations for the first time. Structural, electronic and thermodynamic properties …
principles calculations for the first time. Structural, electronic and thermodynamic properties …
Mechanical and Structural Evaluation of LiSrH3 Perovskite Hydride for Solid State Hydrogen Storage Purposes
Increasing catastrophic climate events, energy needs, human population lead to look for
clean, cheap and environmentally friendly energy production methods and sources …
clean, cheap and environmentally friendly energy production methods and sources …
Systematic investigation of physical properties of Mg3XO4 (X= Cr, Mn, Fe, Co, Ni); a computational approach
Material development is primarily dependent on their design and theoretical exploration.
Density functional theory is a great tool to achieve this goal. Here, Mg 3 XO 4 (X= Cr, Mn, Fe …
Density functional theory is a great tool to achieve this goal. Here, Mg 3 XO 4 (X= Cr, Mn, Fe …
[IDÉZET][C] Electronic, elastic and pressure-induced phase transitions of γ-NaBH4 under high pressure: an ab initio molecular dynamics simulations
Ç YAMÇIÇIER