Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

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A novel theoretical design of electronic structure and half‐metallic ferromagnetism in the 3d (V)‐doped rock‐salts SrS, SrSe, and SrTe for spintronics

International audienceno abstrac

Electronic structures and magnetic performance related to spintronics of Sr_0.875Ti_0.125S

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Ferromagnetism, half-metallicity and spin-polarised electronic structures characterisation insights in Ca_{1− x}Ti_xO

International audienceIn this study, we have computed the structural, electronic and half-metallic ferromagnetic properties of Ca1−xTixO compounds at concentrations x = 0.125, 0.25, 0.5 and 0.75 by employing the first-principle approaches of density functional theory. The generalised gradient approximation of Wu and Cohen (GGA-WC) is used to calculate the structural parameters, whereas the electronic structures and magnetic properties are characterised by the accurate Tran–Blaha-modified Becke–Johnson potential (TB-mBJ). The lattice constant, bulk modulus and indirect gap of CaO are in good agreement with other theoretical and experimental results. The Ca0.25Ti0.75O at x = 0.75 has metallic ferromagnetic nature. The Ca0.875Ti0.125O, Ca0.75Ti0.25O and Ca0.50Ti0.50O compounds have total magnetic moments of 2 μB per Ti atom with a half-metallic character, a spin polarisation of 100% and a large half-metallic gap of 1.345 eV for x = 0.125. Therefore, the Ca1−xTixO material with a low concentration of Ti is a true half-metallic ferromagnet and seems to be a promising candidate for semiconductor spintronics

First‐Principle Study of Electronic and Half‐Metallic Ferromagnetic Properties of Vanadium (V)‐Doped Cubic BP and InP

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The Doping Effect on Ferromagnetic Arrangement and Electronic Structure of Cubic AlAs with Low Concentration of 3d (V, Cr, and Mn) Impurities

The doping effect of aluminum arsenide (AlAs) with 3d (TM = V, Cr, and Mn) of transition metal impurities gives new materials called diluted magnetic semiconductors, which have interesting electronic and magnetic properties for spintronics applications. We have used the full-potential linearized augmented plane wave (FP-LAPW) method to calculate the electronic band structures and magnetic properties of Al1−xTMxAs at low concentration x = 0.0625 of transition metal (TM = V, Cr, and Mn) atoms. We have found that the majority-spin states of Al0.9375TM 0.0625As compounds are metallic due to large p-d hybridization between 3d levels of TM and the 4p levels of As around Fermi level, whereas the minority-spin states have semiconductor character. These compounds exhibit a half-metallic behavior with spin polarization of 100%, where the ferromagnetism is originated from double-exchange mechanism. Therefore, Al0.9375TM0.0625As (TM = V, Cr, and Mn) materials seem to be good candidates for spin injection in the field of spintronics applications

First‐Principle Predictions of Electronic Properties and Half‐Metallic Ferromagnetism in Vanadium‐Doped Rock‐Salt SrO

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Investigation of the structural properties and the magneto-electronic performances in new Ba_1−xCr_xS materials

International audienceThe structural parameters, exchange splittings, half-metallic property, electronic features and magnetic performances of Ba1−xCrxS materials were determined by utilizing the computational methods of density functional theory. The localized magnetic spins in the Ba1−xCrxS result from the effect of the hole carriers caused by the d shells of Cr atom, hybridizing with p levels of S atom. The ferromagnetism is mostly endorsed by the exchange splitting owing to its large contribution than that of the crystal field. The Ba1−xCrxS (x = 0.25), Ba1−xCrxS (x = 0.5)and Ba1−xCrxS (x = 0.75) materials have half-metallic characteristic with ferromagnetic state, where their electronic structures demonstrate spin polarizations of 100% with half-gaps of 0.815, 0.912 and 0.72 eV, respectively. Therefore, Ba1−xCrxS systems have better magneto-electronic performances, making them appropriate half-metallic materials for spin-injection applications for spintronics

Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds

Intermetallic RMn2Ge2 ternary compounds have attracted considerable attention from researchers in recent years because they show strong indications for novel magnetic characteristics and they have the potential to reveal the mechanism of superlattices. The study of the paramagnetic, ferromagnetic and antiferromagnetic phases affirms the strong dependence to the distance between atomic species in these compounds. In this study, we investigated the structural, elastic, electronic and thermodynamic properties of the intermetallic RMn2Ge2 (R = Ca, Nd and Y) compounds. To carry out this study, we used the full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo), a scheme of calculations developed within the frame work of density functional theory (DFT). To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, local density approximation (LDA) parameterized by Perdew and Wang is taken into account. Analysis of the density of states (DOS) profile illustrates the conducting nature of these intermetallic compounds; with a predominantly contribution from the R and Mn-d states. At ambient conditions, calculations for elastic constants (C11, C12, C13, C44, C33 and C66) are also performed, which point to their brittle character. In addition, the quasi harmonic Debye model was used to predict the thermal properties, together with relative expansion coefficients and heat capacity. Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds