Browsing Yayın Koleksiyonu by Title
Now showing items 1-12 of 12
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Electronic structure, elastic and phonon properties of perovskite-type hydrides MgXH3 (X = Fe, Co) for hydrogen storage
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)Metal-hydrogen systems have been continuously investigated due to the ability of metallic atoms to absorb large amounts of hydrogen. According to this viewpoint, the electronic structure, elastic and phonon properties of ... -
Electronic, mechanical and lattice dynamical properties of YXB4 (X = Cr, Mn, Fe, and Co) compounds
(Institute of Physics Publishing, 2019)In this study, the physical such as structural, electronic, anisotropic elastic and lattice dynamic properties of YXB4 (X = Cr, Mn, Fe and Co) compounds have been investigated. The electronic properties including band ... -
An examination of the structural, electronic, elastic, vibrational and thermodynamic properties of Ru2YGa (Y = Sc, Ti and V) Heusler alloys
(ELSEVIER SCIENCE BV, 2018)The structural, electronic, elastic, vibrational and thermodynamic properties of the Ru2YGa (Y = Sc, Ti and V) Heusler alloys in L2(1) type cubic structure have been analyzed systematically using first principles density ... -
First Brillouin zone-centre phonon frequencies and elastic stiffness of the Ln(2)Hf(2)O(7) (Ln = La, Nd, Sm and Eu) pyrochlore
(ELSEVIER, 2019)First Brillouin zone-centre phonon frequencies, elastic stiffness and mechanical properties of the Ln2Hf20 7 [Ln: La, Nd, Sm and Eu] pyrochlore structure were predicted by using an eight parameter bond-bending force constant ... -
A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA
(Elsevier, 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 + ... -
Investigations of structural, elastic, electronic, vibrational and thermodynamic properties of RhMnX (X = Sb and Sn)
(Institute of Physics Publishing, 2019)This study employs first principles method to run an investigation on structural, electronic, elastic, vibrational, thermodynamic and magnetic properties of RhMnX (X = Sb and Sn) half-Heusler compounds in C1b phase. The ... -
Structural, elastic, electronic and vibrational properties of XAl2O4 (X = Ca, Sr and Cd) semiconductors with orthorhombic structure
(ELSEVIER SCIENCE SA, 2019)Structural, elastic, electronic and vibrational properties of XAl2O4 (X = Ca, Sr and Cd) compounds with orthorhombic structure are studied by first principles method within generalized gradient approximation. The calculated ... -
Structural, Electronic, and Magnetic Properties of Hard Magnetic SmNi2Fe Compound: a DFT Study
(Springer New York LLC, 2019)Permanent magnets with high magnetic properties are used in many areas like motors, generators, magnetic separators, handles, electron tubes, magnetic resonance imaging systems, health, electronics, automotive, and mining. ... -
A study on ASR mitigation by optimized particle size distribution
(Elsevier Ltd, 2020)In this study, the effect of alkali-silica reaction on binary cementitious composite systems incorporating fly ash or slag having optimized particle size distribution has been investigated. Specimens have been exposed to ... -
A study on magnetic, electronic, elastic and vibrational properties of Ir2MnAl Heusler alloy for spintronic applications
(IOP PUBLISHING LTD, 2019)The magnetic, electronic, elastic and vibrational properties of Ir2MnAl Heusler alloy are investigated with generalised gradient approximation (GGA) within the frame of Density Functional Theory (DFT). The ferromagnetic ... -
Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti(2)AN (A = Si, Ge and Sn)
(ELSEVIER SCIENCE SA, 2019)First-principles density functional theory (DFT) calculations within generalized gradient approximation (GGA) are carried out to investigate the structural, electronic, mechanical, lattice dynamical and thermodynamic ... -
Thermodynamic Modeling of the Al-Ba and Ba-Ge Systems Supported by First-Principles Calculations
(SPRINGER, 2019)The phase diagrams of Al-Ba and Ba-Ge systems are optimized by coupling the CALPHAD approach and first-principles calculations. The binary intermetallic compounds were treated as stoichiometric phases. The total energies ...
