In spintronics, one of the long standing questions is why the MgO-based magnetic tunnel junction (MTJ) is almost the only option to achieve a large tunnelling magnetoresistance (TMR) ratio at room temperature (RT) but not as large as the theoretical prediction. This study focuses on the development of an almost strain-free MTJ using metastable bcc CoxMn100-x ferromagnetic films. We have investigated the degree of crystallisation in MTJ consisting of CoxMn100-x/MgO/CoxMn100-x (x = 66, 75, 83 and 86) in relation to their TMR ratios. Cross-sectional high resolution transmission electron microscopy (HRTEM) reveals that almost consistent lattice constants of these layers for 66 < x < 83 with maintaining large TMR ratios of 229% at RT, confirming the soft nature of the CoxMn100-x layer with some dislocations at the MgO/Co75Mn25 interfaces. For x = 86, on the other hand, the TMR ratio is found to be reduced to 142% at RT, which is partially attributed to the increased number of the dislocations at the MgO/Co86Mn14 interfaces and amorphous grains identified in the MgO barrier. Ab-initio calculations confirm the crystalline deformation stability across a broad compositional range in CoMn, proving the advantage of a strain-free interface for much larger TMR ratios.
Structural stability of paramagnetic (PM) body-centered cubic (bcc) Fe under pressure is investigated based on first-principles phonon calculations. Spin configurations of the PM phase are approximated using a binary special quasi-random structure (SQS) with a supercell approach. The behavior of phonon modes can be associated with pressure-induced phase transitions to the face-centered cubic (fcc) and hexagonal close-packed (hcp) structures as follows: For the PM phase, it is found that the low-frequency transverse mode at the N point (N$_4^-$ mode), which corresponds to a bcc-hcp phase transi…
We determine from first-principles the Curie temperature Tc for bulk Co in the hcp, fcc, bcc, and tetragonalized bct phases, for FeCo alloys, and for bcc and bct Fe. For bcc-Co, Tc=1420 K is predicted. This would be the highest Curie temperature among the Co phases, suggesting that bcc-Co/MgO/bcc-Co tunnel junctions offer high magnetoresistance ratios even at room temperature. The Curie temperatures are calculated by mapping ab initio results to a Heisenberg model, which is solved by a Monte Carlo method.
We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab initio} Density Functional Theory(DFT)+embedded Dynamical Mean-Field Theory(eDMFT) functional approach to address the dynamic stability of iron polymorphs and the phonon softening with increased temperature. We show that the non-harmonic and inhomogeneous phonon softening measured in iron is a result of the melting of the long range ferromagnetic order, and is …
The present paper is concerned with the development of a micromechanical model of the hardening, rate-sensitivity and thermal softening of bcc crystals. In formulating the model we specifically consider the following unit processes: double-kink formation and thermally activated motion of kinks; the close-range interactions between primary and forest dislocations, leading to the formation of jogs; the percolation motion of dislocations through a random array of forest dislocations introducing short-range obstacles of different strengths; dislocation multiplication due to breeding by double cros…
Co-rich Co$_{1-x}$Mn$_x$ alloys have hcp or fcc disordered phases and those ferromagnetic orderings are significantly deteriorated with increasing Mn concentration $x$ in bulk. On the other hand, those metastable bcc phases show properties attractive to spintronics, e.g., high tunnel magnetoresistance (TMR) ratio of more than 200% (600%) at 300 K (10 K) in magnetic tunnel junctions (MTJs) with the $x$ = 0.25 bcc alloy electrodes [Kunimatsu et al., Appl. Phys. Express 13, 083007 (2020)]. Here, we report systematic study of structure and magnetism for epitaxial thin films as well as the TMR effe…
By use of first-principles electronic structure calculations, we predict that the magnetoresistance of the bcc Co(100)/MgO(100)/bcc Co(100) and FeCo(100)/MgO(100)/FeCo(100) tunneling junctions can be several times larger than the very large magnetoresistance predicted for the Fe(100)/MgO(100)/Fe(100) system. The origin of this large magnetoresistance can be understood using simple physical arguments by considering the electrons at the Fermi energy travelling perpendicular to the interfaces. For the minority spins there is no state with $Δ_1$ symmetry whereas for the majority spins there is onl…
Nickel islands are grown on W(110) at elevated temperatures. Islands with a thickness of two layers are investigated with scanning tunneling microscopy. Spectroscopic measurements reveal that nanometer sized areas of the islands exhibit distinctly different apparent heights and dI/dV spectra. Spin polarized and paramagnetic band structure calculations indicate that the spectral features are due to fcc(111) and bcc(110) orientations of the Ni film, respectively.
The electron-excitation induced bond strength variations in metals have been predicted from density-functional theory calculations and observed experimentally, while the microscopic mechanism has yet to be elucidated. Here, we present a minimal model that reproduces the phonon hardening and softening for fcc- and bcc-structured metals as a result of the electron thermal excitation. We explain why the phonon mode softens at the N point for bcc-structured metals.
We study the Fe/W(110) monolayer system through a combination of first principles calculations and atomistic spin dynamics simulations. We focus on the dispersion of the spin waves parallel to the [001] direction. Our results compare favorably with the experimental data of Prokop et al. [Phys. Rev. Lett. 102, 177206], and correctly capture a drastic softening of the magnon spectrum, with respect to bulk bcc Fe. The suggested shortcoming of the itinerant electron model, in particular that given by density functional theory, is refuted. We also demonstrate that finite temperature effects are sig…
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110] transverse (T$_1$) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the $α$-to-$γ$ and $γ$-to-$δ$ phase transformations in iron. The high-temperature bcc phase is found to be highly anharmonic and appears to be stabilized by the lattice entropy.
The understanding of orbital hybridization and spin-polarization at the organic-ferromagnetic interface is essential in the search for efficient hybrid spintronic devices. Here, using first-principles calculations, we report a systematic study of spin-split hybrid states of C$_{60}$ deposited on various ferromagnetic surfaces: bcc-Cr(001), bcc-Fe(001), bcc-Co(001), fcc-Co(001) and hcp-Co(0001). We show that the adsorption geometry of the molecule with respect to the surface crystallographic orientation of the magnetic substrate as well as the strength of the interaction play an intricate role …
Neutron scattering and ultrasonic methods have been used to study the lattice dynamics of two single crystals of Ni-Mn-In Heusler alloys close to Ni$_{50}$Mn$_{34}$In$_{16}$ magnetic superelastic composition. The paper reports the experimental determination of the low-lying phonon dispersion curves and the elastic constants for this alloy system. We found that the frequencies of the TA$_{2}$ branch are relatively low and it exhibits a small dip anomaly at a wave number $ξ_{0} \approx 1/3$, which softens with decreasing temperature. Associated with the softening of this phonon, we also observed…
We report bcc-like crystal structures in 2-4 ML Fe films grown on fcc Cu(100) using scanning tunneling microscopy. The local bcc structure provides a straightforward explanation for their frequently reported outstanding magnetic properties, i.e., ferromagnetic ordering in all layers with a Curie temperature above 300 K. The non-pseudomorphic structure, which becomes pseudomorphic above 4 ML film thickness is unexpected in terms of conventional rules of thin film growth and stresses the importance of finite thickness effects in ferromagnetic ultrathin films.
The authors studied an effect of ferromagnetic (Co20Fe60B20 or Fe) layer insertion on tunnel magnetoresistance (TMR) properties of MgO-barrier magnetic tunnel junctions (MTJs) with CoFe/Pd multilayer electrodes. TMR ratio in MTJs with CoFeB/MgO/Fe stack reached 67% at an-nealing temperature (Ta) of 200 degree C and then decreased rapidly at Ta over 250 degree C. The degradation of the TMR ratio may be related to crystallization of CoFe(B) into fcc(111) or bcc(011) texture result-ing from diffusion of B into Pd layers. MTJs which were in-situ annealed at 350oC just after depo-siting bottom CoFe…
We investigated the relationship between tunnel magnetoresistance (TMR) ratio and the crystallization of CoFeB layers through annealing in magnetic tunnel junctions (MTJs) with MgO barriers that had CoFe/Ru/CoFeB synthetic ferrimagnet pinned layers with varying Ru spacer thickness (tRu). The TMR ratio increased with increasing annealing temperature (Ta) and tRu, reaching 361% at Ta = 425C, whereas the TMR ratio of the MTJs with pinned layers without Ru spacers decreased at Ta over 325C. Ruthenium spacers play an important role in forming an (001)-oriented bcc CoFeB pinned layer, resulting in a…
Magnetic tunnel junctions with perpendicular anisotropy form the basis of the spin-transfer torque magnetic random-access memory (STT-MRAM), which is non-volatile, fast, dense, and has quasi-infinite write endurance and low power consumption. Based on density functional theory (DFT) calculations, we propose an alternative design of magnetic tunnel junctions comprising Fe(n)Co(m)Fe(n)/MgO storage layers with greatly enhanced perpendicular magnetic anisotropy (PMA) up to several mJ/m2, leveraging the interfacial perpendicular anisotropy of Fe/MgO along with a stress-induced bulk PMA discovered w…
Experimental studies of FeCoB/MgO/FeCoB tunnel junctions indicate that boron diffuses into MgO during rf-sputtering and forms polycrystalline Mg-B-O regions. These tunnel junctions provide high tunneling magnetoresistance values and low RA products. However the crystal structure of the Mg-B-O region remains unknown. Using density functional techniques, I examine three potential Mg(B) oxides including Mg$_{2}$B$_{2}$O$_{5}$ (monoclinic and triclinic) and the orthorhombic mineral Kotoite (Mg$_3$B$_2$O$_6$). Kotoite is the best candidate for formation in magnetic tunnel junctions. The (100) surfa…
We present a computationally efficient transferable single-band tight-binding model (SBTB) for spin polarized transport in heterostructures with an effort to capture the band structure effects. As an example, we apply it to study transport through Fe-MgO-Fe(100) magnetic tunnel junction devices. We propose a novel approach to extract suitable tight-binding parameters for a material by using the energy resolved transmission as the benchmark, which inherently has the bandstructure effects over the two dimensional transverse Brillouin zone. The SBTB parameters for each of the four symmetry bands …
