Searcharxiv⌕ Search

arXiv · cond-mat/0103458

From pseudomorphic to orthomorphic growth of Fe films on Cu3Au(001)

Abstract

A few theoretical models predict Fe to display both ferromagnetic and antiferromagnetic phases, depending on the volume of the unit cell. A proper choice of the substrate allows the growth of thin Fe overlayers with structures different from the bcc bulk one. The Cu3Au(001) substrate is a suitable candidate for testing these magnetic properties since it has a lattice parameter (3.75 Angstroms) which lies closer to the ferromagnetic fcc Fe phase (3.66 Angstroms) than to the ferromagnetic bcc phase (4.07 Angstroms). We have investigated Fe films up to 40 Angstroms thickness by means of Grazing Incidence X-Ray Diffraction (GIXRD) and Photo/Auger--Electron Diffraction (ED). The combination of GIXRD and ED allows one to obtain quantitative information on the in--plane spacing "a" from the former technique, and the ratio between the vertical spacing "c" and "a", from the latter one. At low coverage the film grows pseudomorphic to the fcc substrate up to a limit thickness of 8 Angstroms. Above this limit the film is characterized by the coexistence of the pseudomorphic phase with another tetragonally strained phase. The latter phase is shown to fall on the epitaxial curve of tetragonally distorted fcc Fe phase. Finally, above 17 Angstroms the development of a body centered phase "alpha", whose unit cell is rotated of 45 deg. with respect to the substrate one, has been clearly observed. "alpha" is the dominating phase for film thickness higher than 25 Angstroms and its lattice constant evolves towards the orthomorphic phase in strict quantitative agreement with epitaxial curves calculated for the tetragonally distorted bcc iron phase.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

F. Bruno, S. Terreni, L. Floreano, A. Cossaro, D. Cvetko, P. Luches, L. Mattera, A. Morgante, R. Moroni, M. Repetto, A. Verdini, M. Canepa. 2002-05-02. From pseudomorphic to orthomorphic growth of Fe films on Cu3Au(001). https://doi.org/10.1103/physrevb.66.045402

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

Dynamic Peach-Koehler self-force, inertia, and radiation damping of a regularized dislocation

The elastodynamic Peach-Koehler force is computed for a fully-regularized straight dislocation with isotropic core in continuum isotropic elastic elasticity, in compact forms involving partial mass or impulsion functions relative to shear and compressional waves. The force accounts for both dynamic radiation damping and inertia. The expressions are valid indifferently for subsonic or supersonic velocities. Results are compared with the case of a flat-core dislocation of the Peierls-Eshelby type, for a motion of jump from rest to constant velocity. In the steady-state limit, the Lagrangian function relevant to expressing the force in the flat-core case must be replaced by a related but different function for the regularized dislocation. However, by suitably defining the regularizing dislocation width, the steady-state limits of the force for the fully-regularized and flat-core dislocations can be matched exactly.

cond-mat.mtrl-sci↗

LightPFP: A Lightweight Route to Ab Initio Accuracy at Scale

Machine learning interatomic potentials (MLIPs) bridge the gap between quantum-mechanical accuracy and scalable molecular simulations. However, a fundamental trade-off persists: universal MLIPs (u-MLIPs) offer broad transferability but are computationally expensive, whereas task-specific MLIPs (ts-MLIPs) achieve high efficiency at the expense of costly DFT training data. Here we introduce LightPFP, a data-efficient knowledge distillation framework. Instead of relying on expensive DFT calculations, LightPFP constructs a distilled ts-MLIP by using a u-MLIP to generate high-quality, material-specific training data, while employing a pre-trained lightweight model to further improve data efficiency. Across diverse material systems, LightPFP reduces model development time by approximately three orders of magnitude compared with DFT-based workflows, while maintaining DFT-level accuracy. Combined with a LAMMPS/Kokkos inference backend, LightPFP achieves more than three orders of magnitude higher inference efficiency than u-MLIP baselines while enabling simulations of systems thousands of times larger. When the teacher exhibits systematic bias, LightPFP supports few-shot precision correction using as few as 10 high-accuracy DFT configurations, as demonstrated by reproducing MgO's experimental melting point. This u-MLIP-driven distillation establishes a scalable route to high-fidelity, data-efficient MLIPs, accelerating the pace of materials discovery and design.

cond-mat.mtrl-sci↗

First-order polarization process as an alternative to antiferroelectricity

Antiferroelectrics generate significant interest since their polarization versus electric field (P-E) curves show typical double-hysteresis loops appealing for various applications. Unfortunately, antiferroelectrics are rare. In magnetic compounds, magnetization versus magnetic field (M-H) curves can show analogous double hysteresis loops not only in antiferromagnets but also in systems exhibiting field-induced first-order reorientation of the magnetization through a so-called first-order magnetization process. Here, we show that appealing double-hysteresis P-E loops can also appear from an unprecedented first-order polarization process. Focusing on non-polar CaTiO3, which can be turned ferroelectric under tensile strain, we study epitaxial thin films on differently-oriented NdGaO3 substrates using a combination of theoretical and experimental techniques. We uncover that a certain configuration exhibits double-hysteresis P-E loops that we rationalize from a field-induced abrupt rotation of the polarization. Such a first-order polarization process establishes a promising alternative pathway to achieve double hysteresis P-E loops appealing for practical applications.

cond-mat.mtrl-sci↗