SearcharxivSearch

arXiv subjects

T. Brumme

Publications and source records attributed to T. Brumme.

3 recordsLinked to original sources

Engineering Altermagnetism via Layer Shifts and Spin Order in Bilayer MnPS$_3$

Altermagnetic materials combine compensated magnetic order with momentum-dependent spin splitting, offering a fundamentally new route for spintronic functionality beyond conventional ferromagnets and antiferromagnets. While most studies have focused on three-dimensional compounds, the emergence of altermagnetism in few-layer two-dimensional materials remains largely unexplored. Here, we demonstrate that bilayer MnPS$_3$, a prototypical 2D van der Waals magnet, can host stacking-induced altermagnetic phases. Using density-functional theory and spin-Laue symmetry analysis, we show that interlayer spin alignment and lateral displacement act as coupled symmetry control parameters that switch the system between Type II (collinear AFM) and Type III (altermagnetic) phases. Our systematic exploration reveals how specific stacking geometries enable momentum-dependent spin polarization without net magnetization, even in the absence of spin-orbit coupling. These results establish stacking engineering as a powerful, purely structural route for designing tunable altermagnetic states in 2D magnets, opening pathways toward symmetry-driven spintronic and magnetoelectronic devices.

cond-mat.mtrl-sci

Advanced capabilities for materials modelling with Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

cond-mat.mtrl-sci

Visualizing the spin of individual molecules

Low-temperature spin-polarized scanning tunneling microscopy is employed to study spin transport across single Cobalt-Phathalocyanine molecules adsorbed on well characterized magnetic nanoleads. A spin-polarized electronic resonance is identified over the center of the molecule and exploited to spatially resolve stationary spin states. These states reflect two molecular spin orientations and, as established by density functional calculations, originate from a ferromagnetic molecule-lead superexchange interaction mediated by the organic ligands.

cond-mat.mtrl-sci