This study investigates the structural stability, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb alloy by employing first-principles calculations based on the density functional theory (DFT). Using the generalized gradient approximation (GGA), it is found that the Ru2MnNb alloy is stable in the ferromagnetic (FM) state of Cu2MnAl type structure. The electronic results indicate that Ru2MnNb is a metal and has a conductive character; its magnetic moment is found to be 4.13 (μB). It is also found to be elastically stable and ductile. The thermodynamic properties of Ru2MnNb, such as volume variation (V), compressibility modulus (B), Debye temperature, thermal expansion (흰), specific capacity (Cp), and thermal capacity (Cv), are obtained by quasi-harmonic Debye model. At the end, the dependence of Seebeck coefficient (S), power factor, and figure of merit (ZT) on the Fermi level are investigated.

Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method

The manganese based heusler compounds are important class of materials having remarkable ferrimagnetic and thermoelectric properties Among them, Mn2RhSi which crystallizes in both Hg2CuTi and Cu2MnAl type structure have undergone detailed investigation for its electronic, magnetic and mechanical properties in Hg2CuTi type structure However, no studies have been performed on Cu2MnAl type structure of Mn2RhSi In this study we have performed a detailed comparative study on electronic, magnetic, mechanical, thermoelectric and lattice dynamical behavior of both types of Mn2RhSi structures The higher value of thermal conductivity reduces the thermo electric figure of merit in the material and has large value of Seebeck coefficient making these alloys as a potential candidate for thermoelectric device application Our results show high value of spin polarization ratio for Mn2RhSi which can increase the efficiency of spintronics devices which further have direct application in magnetic random access memory device The heusler compound are least studied for their lattice dynamical behavior In our work, we perform detail investigation on lattice dynamical behavior of both type structures of Mn2RhSi Our calculations revealed the anomalous behavior of optical phonons in Cu2MnAl type structure which was attributed to the presence of peak right at the Fermi level in electronic density of states whereas phonon dispersion curves of Hg2CuTi type structure confirms its dynamical stability

Electronic, magnetic, thermoelectric and lattice dynamical properties of full heusler alloy Mn2RhSi: DFT study

First-principle investigation of magnetic and electronic properties of vanadium- and chromium-doped cubic aluminum phosphide

Structural, electronic and magnetic properties of new full Heusler alloys Rh2CrZ (Z = Al, Ga, In): First-principles calculations

The electronic and magnetic properties of the half-Heusler compounds of NaKZ (Z = N, P, As, and Sb) are investigated on the basis of density functional theory. The spin-polarized calculations indicate that these materials are half-metallic ferromagnets with an integer magnetic moment of 1 μ
 B at their equilibrium lattice constants. The mechanism that leads to half-metallicity in these materials is also investigated. It is found that these compounds are half-metallic ferromagnets on a wide range of lattice constants, and as a result, they could be used in the spintronic devices that contain heterojunctions of half-metal/semiconductors. The Curie temperatures of NaKN, NaKP, NaKAs, and NaKSb are estimated to be 526.3, 494.7, 475.9, and 358.1 K in the mean field approximation, respectively.

Structural, Electronic and Magnetic Properties of NaKZ (Z = N, P, As, and Sb) Half-Heusler Compounds: a First-Principles study

First principles study of the electronic structures and magnetic properties of transition metal-doped cubic indium nitride

The search for ferromagnetic semiconductors and stable half-metallic ferromagnets remains a high priority in solid-state physics. A general understanding of structure–property relationships is a necessary prerequisite for the design of new materials. In this study, the band structures and magnetic properties of the form XCaZ (Y = Ca) compounds in the half-Heusler structure have been calculated with the full-potential linear augmented plane wave (FP-LAPW) method within the spin density functional theory. The calculations reveal that the nonmagnetic element can induce stable ferromagnetic state in alkaline metals. The most stable atomic arrangement is when XCaZ occupy the (0, 0, 0), (1/4, 1/4, 1/4) and (3/4, 3/4, 3/4) positions. For the majority spin channel the Fermi level is located in the band gap, and for the minority spin there is no energy gap around the Fermi level, which gives a direct evidence of the half-metallic behavior.

Half-Metallicity Ferromagnetism in Half-Heusler XCaZ (X = Li, Na; Z = B, C) compounds: an Ab Initio Calculation

In this paper, we present a theoretical study of structural, electronic and magnetic properties for zinc- blende Ga1−xTMxN(TM = Cr, Fe, Mn, V) using the full- potential augmented plane wave (FP-APW) method with local-spin density approximation (LSDA). We have anal- ysed the dependence of structural parameters values on the composition x in the range of x = 0.25, x = 0.50. Also, the role of p-d hybridisation is analysed by partial (PDOS) and total density of states (TDOS). The magnetic moment of Ga1−xTMxN has been studied by increasing the concen- tration of TM atom. The TM atom is the most important source of the total magnetic moment in these alloys, while the contributions from Ga and N are minor. In addition our results verify the half-metallic ferromagnetic character of TM doped GaN.

Structural, Electronic and Magnetic Properties of Zinc-Blende Ga 1−x TM x N (TM = Cr, Mn, Fe, V)

In this paper, ab initio electronic structure calcu- lations are applied to study half-metallic properties of Heusler alloys X2MnGe (X = Sc, Fe, Ni) with both CuHg2Ti-type and AlCu2Mn-type structures using first- principles calculations based on density functional the- ory (DFT). The exchange-correlation energy of electrons is described in the generalized gradient approximation (GGA). The results showed that for all compounds X2MnGe, the AlCu2Mn-type structure is energetically more stable than CuHg2Ti-type structure at the equilib- rium volume. The Sc2MnGe and Fe2MnGe are half-metallic in the CuHg2Ti- and AlCu2Mn-type structures, respec- tively; finally, Ni2MnGe have a metallic character in both CuHg2Ti- and AlCu2Mn-type structures.

Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X 2 MnGe (X = Sc, Fe, Ni)

We report a first-principles investigation of the electronic and magnetic properties of wurtzite Zn1−xCrxS alloy Results on total energy calculations exhibit a ferromagnetic (FM) state at low Cr concentration of 25%, while for high concentration the compound has an antiferromagnetic ordering We focused on the exchange interactions induced by the partially filled bands of the 3d Cr, which govern the magnetic properties in such material

Spin polarization in wurtzite Zn1-xCrxS from first principles

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