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arXiv · 2406.05527

Ab-initio investigations of novel potential all-d metal Heusler alloys Co$_2$MnNb

Sumit Kumar·Diwaker·Vivek Kumar·Karan S. Vinayak·Shyam Lal Gupta
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Abstract

In this study, we employ the Wien2k code to conduct ab-initio study of a novel potential all-d-metal Heusler alloy Co$_2$MnNb. The analysis utilizes the comparison of local spin density approximations (LDA) with Perdew-Burke-Ernzerh parameterized Generalized Gradient Approximation (PBE-GGA) for structural optimization while modified Becke-Jones potential (mBJ) exchange-correlation potentials to examine various characteristic properties of the alloy under study. Employing Birch-Murnaghan equation of state, we construct the energy-versus-volume curve, facilitating the determination of stable phases and structural parameters of the investigated alloys. Structural optimization in both non-magnetic (NM) and spin-polarized (FM) states reveals the stability of the alloy in the FM state. The compound exhibits metallic behavior in bulk, with notable anisotropic semiconducting behavior for down spin while pure metallic behavior for up spin electrons. Partial density of states of each element of the composition is also analysed to compare their respective contribution towards the observed band structure. The anisotropic behavior of Co$_2$MnNb for a specific spin state could be of importance in future spintronic and other thin films device applications.

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Sumit Kumar, Diwaker, Vivek Kumar, Karan S. Vinayak, Shyam Lal Gupta. 2024-06-08. Ab-initio investigations of novel potential all-d metal Heusler alloys Co$_2$MnNb. https://arxiv.org/abs/2406.05527

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