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Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)
(Elsevier, 2022)This study focuses on the detailed investigation of full-Heusler AlXIr2 (X = Co, Cr, Cu, Fe and Zn) alloys. A first -principal plane-wave pseudopotential method based on density functional theory is adopted. The quantum ... -
A First-Principles Study of the Structural, Electronic, Optical, and Vibrational Properties for Paramagnetic Half-Heusler Compound Tiırbi by GGA and GGA + Mbj Functional
(Elsevier Ltd, 2021)The structural, electronic, optical, and vibrational properties of half-Heusler compound TiIrBi have been investigated by using the Generalized Gradient Approximation (GGA) and GGA plus modified Becke and Johnson (GGA + ... -
Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations
(Springer, 2022)Due to growing interest to predict and design new potential Heusler alloys by using theoretical calculations and highly functional software, research on Heusler alloys has taken great attention. From this point of view, ... -
Structural, electronic, elastic and thermodynamic properties of hydrogen storage magnesium-based ternary hydrides
(Elsevier B.V., 2020)In this study, new, lightweight perovskite type hydrides; MgNiH3 (GHD is calculated as ~3.51 wt%) and MgCuH3 (GHD is calculated as ~3.32 wt%) are investigated. Hydrogen storage, structural, elastic, mechanical, electronic ... -
Structural, Electronic, Elastic, Magnetic, Phonon and Thermodynamic Properties of Inverse-Heusler-Ti2FeX (X=Si, Ge, And Sn): Insights From DFT-Based Computer Simulation
(Elsevier B.V., 2021)The structural, mechanical, electronic and lattice dynamic properties of Ti2FeX (X = Si, Ge, and Sn) inverseHeusler alloys have been explored via first-principles calculations based on density functional theory. The ... -
Systematic investigation of physical properties of Mg3XO4 (X = Cr, Mn, Fe, Co, Ni); a computational approach
(Institute of Physics, 2024)Material development is primarily dependent on their design and theoretical exploration. Density functional theory is a great tool to achieve this goal. Here, Mg3XO4 (X = Cr, Mn, Fe, Co, Ni) are considered in order to ...
