arXiv subjects

Marjana Lezaic

Publications and source records attributed to Marjana Lezaic.

7 recordsLinked to original sources

arXiv2026

Giant orbital magnetoresistance in the antiferromagnet CoO driven by dynamic orbital angular momentum interaction

Recent predictions of orders of magnitude larger orbital current effects compared to spin currents have attracted significant interest. However, the full potential of giant orbital currents remains to be fully harnessed, since so far, the orbital currents need to be converted into spin currents before they can interact with the static magnetization that is dominated by spin angular momentum in conventional magnets. By using a magnet dominated by orbital angular momentum, we demonstrate a more than fifty-fold enhancement in orbital Hall magnetoresistance in CoO/Cu*, compared to conventional CoO/Pt. This is found to be driven by a unique interaction between dynamic orbital angular momentum from surface oxidized Cu* (i.e., the orbital current) and the static orbital angular momentum which constitutes the magnetic moments in the antiferromagnetic insulator CoO. A distinctive scattering mechanism for orbital currents at the CoO interface leads to a sign reversal in orbital magnetoresistance in CoO/Cu* compared to CoO/Pt. Our results show how by using orbital angular momentum-dominated materials such as CoO, we can harness the benefits of giant orbital currents that have not been possible using conventional spin-dominated magnets, for orbitronics-based devices, offering unprecedented energy efficiency for operations of antiferromagnets that combine ultimate stability with THz dynamics.

cond-mat.mtrl-sci↗

arXiv2013

Exchange interactions and local moment fluctuation corrections in ferromagnets at finite temperatures based on non-collinear density-functional calculations

We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong spontaneous moments together with atoms with weak induced moments. All moments are considered as degrees of freedom, with the strong moments thermally fluctuating only in angle and the weak moments thermally fluctuating in angle and magnitude. We argue that a quadratic dependence of the energy on the weak local moments magnitude, which is a good approximation in many cases, allows for an elimination of the weak-moment degrees of freedom from the thermodynamic expressions in favor of a renormalization of the Heisenberg interactions among the strong moments. We show that the renormalization is valid at all temperatures accounting for the thermal fluctuations and resulting in temperature-independent renormalized interactions. These are shown to be the ones directly derived from total-energy DFT calculations by constraining the strong-moment directions, as is done e.g. in spin-spiral methods. We furthermore prove that within this framework the thermodynamics of the weak-moment subsystem, and in particular all correlation functions, can be derived as polynomials of the correlation functions of the strong-moment subsystem with coefficients that depend on the spin susceptibility and that can be calculated within DFT. These conclusions are rigorous under certain physical assumptions on the measure in the magnetic phase space. We implement the scheme in the full-potential linearized augmented plane wave method using the concept of spin-spiral states, considering applicable symmetry relations and the use of the magnetic force theorem. Our analytical results are corroborated by numerical calculations employing DFT and a Monte Carlo method.

cond-mat.mtrl-sci↗

arXiv2013

Exchange parameters and adiabatic magnon energies from spin-spiral calculations

We present a method of extracting the exchange parameters of the classical Heisenberg model from first-principles calculations of spin-spiral total energies based on density functional theory. The exchange parameters of the transition-metal monoxides MnO and NiO are calculated and used to estimate magnetic properties such as transition temperatures and magnon energies. Furthermore we show how to relate the magnon energies directly to differences in spin-spiral total energies for systems containing an arbitrary number of magnetic sublattices. This provides a comparison between magnon energies using a finite number of exchange parameters and the infinite limit.

cond-mat.mtrl-sci↗

arXiv2013

Orbital ordering induced ferroelectricity in SrCrO3

Using density functional theory calculations, ultrathin films of SrVO3(d1) and SrCrO3(d2) on SrTiO3 substrates have been studied as possible multiferroics. Although both are metallic in the bulk limit, they are found to be insulating as a result of orbital ordering driven by lattice distortions at the ultrathin limit. While the distortions in SrVO3 have a first-order Jahn-Teller origin, those in SrCrO3 are ferroelectric in nature. This route to ferroelectricity (FE) results in polarizations comparable with conventional ferroelectrics.

cond-mat.mtrl-sci↗

arXiv2009

Ferromagnetism in Nitrogen-doped MgO

The magnetic state of Nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms are found to be magnetic with a moment of 1 Bohr magneton per Nitrogen atom and to interact ferromagnetically via the double exchange mechanism. The long-range magnetic order is established above a finite concentration of about 1.5% when the percolation threshold is reached. The Curie temperature increases linearly with the concentration, and is found to be about 30 K for 10% concentration. Besides the substitution of single Nitrogen atoms, also interstitial Nitrogen atoms, clusters of Nitrogen atoms and their structural relaxation on the magnetism are discussed. Possible scenarios of engineering a higher Curie temperature are analyzed, with the conclusion that an increase of the Curie temperature is difficult to achieve, requiring a particular attention to the choice of chemistry.

cond-mat.mtrl-sci↗

arXiv2006

First-principles prediction of high Curie temperature for ferromagnetic bcc-Co and bcc-FeCo alloys and its relevance to tunneling magnetoresistance

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.

cond-mat.mtrl-sci↗

arXiv2005

Half-metallic ferromagnets for magnetic tunnel junctions

Using theoretical arguments, we show that, in order to exploit half-metallic ferromagnets in tunneling magnetoresistance (TMR) junctions, it is crucial to eliminate interface states at the Fermi level within the half-metallic gap; contrary to this, no such problem arises in giant magnetoresistance elements. Moreover, based on an a priori understanding of the electronic structure, we propose an antiferromagnetically coupled TMR element, in which interface states are eliminated, as a paradigm of materials design from first principles. Our conclusions are supported by ab-initio calculations.

cond-mat.mtrl-sci↗