arXiv subjects

Andrea Urru

Publications and source records attributed to Andrea Urru.

24 records · Page 2Linked to original sources

arXiv2020

A three-order-parameter bistable magnetoelectric multiferroic metal

Using first-principles calculations we predict that the layered-perovskite metal Bi$_5$Mn$_5$O$_{17}$ is a ferromagnet, ferroelectric, and ferrotoroid which may realize the long sought-after goal of a room-temperature ferromagnetic single-phase multiferroic with large, strongly coupled, primary-order polarization and magnetization. Bi$_5$Mn$_5$O$_{17}$ has two nearly energy-degenerate ground states with mutually orthogonal vector order parameters (polarization, magnetization, ferrotoroidicity), which can be rotated globally by switching between ground states. Giant cross-coupling magnetoelectric and magnetotoroidic effects, as well as optical non-reciprocity, are thus expected. Importantly, Bi$_5$Mn$_5$O$_{17}$ should be thermodynamically stable in O-rich growth conditions, and hence experimentally accessible.

cond-mat.mtrl-sci↗

arXiv2020

Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi

Using a first-principles fully relativistic scheme based on ultrasoft pseudopotentials and density functional perturbation theory, we study the magnetocrystalline anisotropy free energy of the ferromagnetic binary compound MnBi. We find that differences in the phonon dispersions due to the different orientations of the magnetization (in-plane and perpendicular to the plane) give a difference between the vibrational free energies of the high-temperature and low-temperature phases. This vibrational contribution to the magnetocrystalline anisotropy energy (MAE) constant, $K_u$, is non-negligible. When the energy contribution to the MAE is calculated by the PBEsol exchange and correlation functional, the addition of the phonon contribution allows to get a $T = 0$ K $K_u$ and a spin-reorientation transition temperature in reasonable agreement with experiments.

cond-mat.mtrl-sci↗

arXiv2019

Spin-polarized electronic surface states of Re(0001): an ab-initio investigation

We study the electronic structure of the Re(0001) surface by means of ab-initio techniques based on the Fully Relativistic (FR) Density Functional Theory (DFT) and the Projector Augmented-Wave (PAW) method. We identify the main surface states and resonances and study in detail their energy dispersion along the main symmetry lines of the SBZ. Moreover, we discuss the effect of spin-orbit coupling on the energy splittings and the spin-polarization of the main surface states and resonances. Whenever possible, we compare the results with previously studied heavy metals surfaces. We find empty resonances, located below a gap similar to the L-gap of the (111) fcc surfaces, that have a downward dispersion and cross the Fermi level, similarly to the recently studied Os(0001) surface. Their spin polarization at the Fermi level is similar to that predicted by the Rashba model, but the usual level crossing at $\barΓ$ is not found with our slab thickness. Moreover, for selected states, we follow the spin polarization along the high symmetry lines, discussing its behavior with respect to ${\bf k}_{\parallel}$, the wave-vector parallel to the surface.

cond-mat.mtrl-sci↗

arXiv2019

Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case

We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear system and to its self-consistent solutions. Moreover, we discuss how to include in the formalism the symmetry operations of the magnetic point group which require the time-reversal operator. We validate our implementation by comparison with the frozen phonon method in fcc Ni and in a monatomic ferromagnetic Pt wire.

physics.comp-ph↗

arXiv2018

Clean Os(0001) electronic surface states: a first-principle fully relativistic investigation

We analyze the electronic structure of the Os(0001) surface by means of first-principle calculations based on Fully Relativistic (FR) Density Functional Theory (DFT) and a Projector Augmented-Wave (PAW) approach. We investigate surface states and resonances analyzing their spin-orbit induced energy splitting and their spin polarization. The results are compared with previously studied surfaces Ir(111), Pt(111), and Au(111). We do not find any surface state in the gap similar to the L-gap of the (111) fcc surfaces, but find Rashba split resonances that cross the Fermi level and, as in the recently studied Ir(111) surface, have a characteristic downward dispersion. Moreover, for some selected surface states we study the spin polarization with respect to ${\bf k}_{\parallel}$, the wave-vector parallel to the surface. In some cases, such as the Rashba split resonances, the spin polarization shows a smooth behavior with slow rotations, in others the rotation is faster, due to mixing and anti-crossing of the states.

cond-mat.mtrl-sci↗

arXiv2015

Tunability of the Berry phase in gapped graphene

When a gap of tunable size opens at the conic band intersections of graphene, the Berry phase does not vanish abruptly, but progressively decreases as the gap increases. The phase depends on the reciprocal-space path radius, i.e., for a doped system, the Fermi wave vector. The phase and its observable consequences can thus be tuned continuously via gap opening --by a modulating potential induced by strain, epitaxy, or nanostructuration-- and doping adjustment.

cond-mat.mes-hall↗