The Elastic, Electronic and Thermodynamic Properties of a New Cd Based Full Heusler Compounds - A Theoretical Investigation Using DFT Based FP-LMTO Approach

Abstract

In this paper, we present the first principle calculation of the different properties of the full Heusler compounds Cd2LaB, Cd2PrB, and Cd2CeB. Our calculations are based on density functional theory, using the full potential muffin-tin linear orbital method implemented in the LmtART code. For the determination of the exchange and correlation potential, we used the local density approximation and local spin density approximation. The elastic constants are also calculated. The total magnetic moment of Cd2LaB, Cd2PrB, and Cd2CeB using local spin density approximation are 3.334, 3.482, and 3.473 µB at ambient pressure, respectively. We also present the thermal effects using the quasi-harmonic Debye model, in which the vibrations of the network are taken into account. The effects of temperature and pressure on structural parameters, heat capacity, entropy, coefficient of thermal expansion, and the Debye temperatures are determined for unbalanced Gibbs functions.

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

“…In this work, we have made a prediction of structural, mechanical, electronic and optical properties using the FP‐LMTO method based on density functional theory (DFT) [23] with the calculation code LmtART 7.0 [24]. This method has has proven recently, to be one of the most accurate method for the calculation of the electronic structure of solids [25–27]. We have used the generalized gradient approximation (GGA) [28] to describe the energy of exchange and correlation by considering the effect of polarized spin, and the effective Hubbard parameter U eff = U − J , where U is the Coulomb interaction and J is the exchange parameter.…”

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

“…Over the past few decades, semiconductor materials have attracted substantial attention due to their remarkable physical properties, making them adaptable to many modern technological applications. − Of this large family, group III nitrides, particularly AlN, are characterized by a high melting point, high thermal conductivity, good dielectric strength, high degree of hardness, and direct wide band gap. These characteristics make AlN a suitable material for microelectronic substrate applications, short-wavelength light-emitting diodes, laser diodes, and optical detectors, as well as for high-temperature, high-power, and high-frequency devices. − Consequently, extensive research has been conducted to characterize, as precisely as possible, the essential optical and electronic properties of AlN, which are of primary importance, as well as its mechanical and structural response. − In contrast to the zincblende (ZB), wurtzite (WZ), and rock salt (RS) phases, no comprehensive experimental or theoretical investigation has been conducted on the polytypism of AlN.…”

Characterization of quaternary Heusler alloys CoFeYGe ( Y = Ti, Cr) with respect to structural, electronic, magnetic, mechanical, and thermoelectric features

“…These advantages make them the most promising spintronic device candidates. 6,7 Today, Heusler compounds are applied in a variety of disciplines of research, including spintronics, thermoelectrics, and superconductors. 8 So, thermoelectric coupling and spintronic devices are only two examples of where Heusler alloys find application in a wide variety of technological fields.…”

“…21 According to the findings, the Slater-Pauling rule applies to all investigated compounds, regardless of their magnetic or electronic properties, and as a result, all magnetic compounds are expected to have high Curie temperatures. Many studies 6,19 have shown the advantages of quaternary compounds. Because of its wide halfmetallic band gap and high deformation half-metallicity, it was revealed that CoCrIrSi is mechanically stable.…”