Abstract In the development of advanced magneto-electronic systems, materials with high spin polarization are essential for optimizing device performance. This research explores elastic, optical, electronic, magnetic, and thermoelectric characteristics Heusler alloys RuMnCrSi NiMnCrAl. Through density functional theory (DFT) simulations, we determine that adopts a Type III crystal structure, while NiMnCrAl exhibits I structure. Both structures correspond to most stable phases respective...

A comprehensive study of structure, phase stability, optical and electronic properties LiAlH4 NaBH4 light-metal hydrides is presented. The calculations are carried out within density functional theory using the full potential linear augmented plane wave method. exchange-correlation treated local approximation generalized gradient (GGA) to calculate total energy. Furthermore, Engel–Vosko GGA approach employed compute such as reflectivity spectra. phases α, β γ investigated, transition from...

This article reports the electronic, optical and structural properties of XPN2 (X = H, Cu) chalcopyrite semiconductors by implying density functional theory (DFT) with full potential linearized augmented plane wave plus local orbitals (APW+lo) method. The calculated electronic parameters such as energy band gap, anion displacement, tetragonal ratio lattice have shown good agreement previous experimental theoretical results. are described calculating absorption coefficients, dielectric...

The inverse Heusler alloys such as Ti2CoSi, Mn2CoAl and Cr2ZnSi were studied in the framework of density functional theory using FP-LAPW linearised augmented plane wave method order to determine different physical properties structural, electronic, magnetic thermoelectric. generalised gradient approximation (GGA) was used treat exchange–correlation energy Beck-Johnson (mBJ) approach calculate electronic properties. In all compounds, stable type Hg2CuTi energetically more favourable than...

The electronic, magnetic, elastic, and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler compounds are studied using DFT simulations. Our calculations show that both alloys have a Type-I atomic configuration. CoFeCrGe CoFeTiGe with band gaps 0.640 eV 0.489 eV, respectively, were found to display half-metallic behavior in the minority spin channels. total magnetic moment was 3.00 μB, while CoFeTiGe's 1.00 μB. mechanically stable Y-Type-I structure. surface E is entirely...

Based on the density functional theory (DFT) implemented by wien2k code which uses full potential linearized augmented plane wave plus local orbitals (APW + lo) method, we have been able to study different physical properties of X[Formula: see text]PN 2 (X = Li, Na) chalcopyrite such as structural, electronic, elastic and thermoelectric properties. According our calculations, found that structural electronic parameters, lattice parameter, energy bandgap, tetragonal ratio, displacement...

Based on the electronic structure, physical properties of [Formula: see text] ([Formula: text], 0.25, 0.5, 0.75, 1) Zintl compounds are studied. The transport can be significantly changed by varying composition text]. materials under study more metallic with increasing and behaves like a semiconductor when decreases. It is found that exhibits larger thermopower magnitude at Seebeck coefficient decreases as increases. calculated figure merit factor to low, this explained fact its structure...

This study employs density functional theory to investigate the structural, elastic, electronic, and magnetic properties of FeVScSb FeVYSb Heusler compounds. exhibits ferromagnetic in its stable state, whereas displays ferrimagnetic behavior. The obtained elastic constants ( C ij ) indicate that possess mechanical stability ductility, while also displaying a significant degree anisotropy. aggregate moment said alloys is determined be equivalent 3 μ B , accordance with Slater–Pauling...

Abstract Due to its potential uses in thermoelectrics, spintronics, and other sectors, double half-Heusler compounds have recently attracted much attention. This study presents the first-ever report on structural, electronic, optical, elastic, thermoelectric characteristics of half Heusler (DHH) ScTaPd 2 Sn ScTaPt , employing density functional theory (DFT). Using EV-GGA approximation, estimated band structures exhibit a semiconductor behavior with an indirect bandgap 0.549 eV 0.851 eV,...

The properties of the complex hydrides LiBH4 and NaAlH4 such as structural, electronic, optical were calculated using augmented plane wave plus local orbitals (APW + lo) method. three phases α, β, γ are studied, β-phase is transformed at high-pressure to phase for compound with generalized gradient approximation (GGA) a 16% volume decrease. However, did not show any transition. interaction between boron (aluminum) atoms hydrogen in [AlH4]− ([BH4]−) complexes strongly covalent, lithium Li+...

Electronic band structure, optical and thermodynamic properties of ternary hydrides MBeH 3 (M = Li, Na, K) were studied using ab initio density functional theory (DFT). The effect the adopted approximation to exchange-correlation DFT is explicitly investigated by considering four different expressions two classes (local-density generalized-gradient approximation). calculated magnitude B classifies as easily compressible materials. bonding interaction in these compounds quite complicated....