Electronic structure and magnetic properties of bulk elements (Fe and Pd) and ordered binary alloys (FePd and Fe3Pd):TB-LMTO-ASA

Abstract

The binary alloys formed from the elements of Fe and Pd like FePd and Fe3Pd, have the strange electronic and magnetic properties, generally used in shape memory alloys, Computational chips, Medical purposes as well as modern technological uses. We used TB-LMTO-ASA Approach for the study of band structure and density of states of the transitional elements Fe and Pd and their ordered alloys FePd and Fe3Pd. We analyzed metallic and nonmetallic character and occupation of s, p and d electrons from the band structures and magnetic properties through the plot of density of states. Our findings show that all the elements and alloys bear metallic nature whereas bulk Palladium shows non magnetic behavior. Similarly Fe and both the ordered alloys FePd and Fe3Pd are found to be magnetic in nature with values B 19 . 2 µ , B 49 . 3 µ and B 01 . 3 µ respectively. These well agree with experimental as well as previous theoretical calculations.

Chemical Ordering of Ag-Au Alloys in the Molten State

“…Several theoretical models (Anusionwu et al, 1998;Prasad et al, 1998;Akinlade et al, 2002;Novakovic, 2010;Kumar et al, 2013;Koirala et al, 2013;Singh et al, 2014) have long been proposed to understand the thermodynamic, structural, transport and surface properties of binary liquid alloys. The computational models for the calculation of band structure calculations for binary, ternary and quaternary alloys have also proposed by various authors (Pandey et al, 2014;Poudel & Kaphle, 2016;Kaphle et al, 2012Kaphle et al, & 2015Pandey & Kaphle, 2017;Ghimire et al, 2016;Sharma and Kaphle, 2017;Sedhain and Kaphle, 2017). In present work, we study the concentration dependent mixing properties of liquid Ag-Au at 1350K by the simple statistical model (Singh et al, 1990;.…”

STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

“…During the process of desulfurization of crude oil in refineries we may used MoS 2 and WS 2 are as catalysts (Arslan et al, 2004). Many works have been previously performed on ordered binary alloys (Pandey et al, 2014;Poudel & Kaphle, 2016), ternary alloys (Lamichhane et al, 2014), disorderedalloys Pal et al, 2012;Kaphle et al, 2016) and the cubic perovskites using Tight Binding Linear Muffin-tin Orbitals Atomic Sphere Approximations (TB-LMTO-ASA). In this communication, we are going to explore the structural and electronic properties in Mo and W based dichalcogenides in bulk state using TB-LMTO-ASA approach.…”

First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

“…We believe that present work will assist to guide the scope of finding SGS, among LiMgPdSn-type quaternary Heusler compounds having 26 (or 28) valence electrons in the future. Number of works have been carried out using TBLMTO-ASA approach in ordered binary alloys [13][14], disordered alloys [15], perovskites [16][17] and Heusler alloys [18]. The other motivation or aim is to use TBLMTO-ASA approach on quaternary alloys.…”