Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · cond-mat/0103458

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

F. Bruno·S. Terreni·L. Floreano·A. Cossaro·D. Cvetko·P. Luches·L. Mattera·A. Morgante·R. Moroni·M. Repetto·A. Verdini·M. Canepa
View original source ↗Read source document ↗Export metadata ↓

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

cond-mat.mtrl-sci

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

arXiv2026

Coexistence of Donor and Acceptor Hydrogen States in n-Type InN

Hydrogen often exhibits amphoteric behavior in semiconductors, but its role is in n-type InN remains unresolved. Wurtzite InN is a narrow-gap semiconductor with high electron mobility and is therefore attractive for high-speed electronics and optoelectronic applications. Here we use hard x-ray photoemission spectroscopy (HAXPES) to probe hydrogen-related electronic structure in as-grown and post-annealed InN thin films prepared at different grown temperatures. Post annealing, which reduces the concentration of hydrogen impurities in the films, shifts the core-level spectra toward lower binding energy, consistent with a chemical-potential shift associated with the passivation of electron carriers. In the valence-band spectra, an acceptor-like in-gap feature near the valence-band maximum is suppressed after annealing. Together with the established donor-like behavior of hydrogen in InN, these results suggest that acceptor H- states coexist with donor H+ states in InN. The coexistence of these opposite hydrogen charge states provides a microscopic picture of hydrogen-driven compensation in InN and highlights the amphoteric nature of hydrogen even in a highly n-type semiconductor.

cond-mat.mtrl-sci↗
arXiv2026

Updated Tkatchenko Scheffler method and assessment of dispersion methods for alkali-containing systems

The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilocal and hybrid density functional calculations. Despite subsequent many-body extensions, this formulation remains widely used. In 2018, Fedorov et al. reported updated van der Waals radii to the seminal work published in 2009. The present work examines the accuracy of the TS method with updated van der Waals radii (TS_2018), coupled with the semilocal Perdew-Burke-Ernzerhof density functional, for structural predictions of semiconducting and insulating materials. Special attention is paid to materials containing alkali elements, for which the TS_2009 method exhibits a large overbinding, associated with potentially large errors in predicted atomic structures. We also consider a narrower reformulation (TS_alkali) where only the the alkali atoms are corrected, so the method remains otherwise compatible with TS_2009. We compare these methods with a broader set of dispersion corrections--the DFT-D3 method, the exchange-hole dipole moment method, and the beyond-pairwise, nonlocal many-body dispersion method--for ionic and alkali-containing systems more generally. We examine equilibrium geometry predictions for 45 inorganic solid compounds as well as three Cs-containing halide perovskites, CsPb$X_3$ ($X$ = Cl, Br, I). Our results show that the updated van der Waals radii in the TS_2018 and TS_alkali methods resolve the overbinding that is present with TS_2009 in alkali-containing systems, bringing predictions into closer agreement with other dispersion methods. For the halide perovskites, method-dependent differences in predicted cell volumes and shapes persist, and no approach performs with perfect accuracy on all metrics for all three materials.

cond-mat.mtrl-sci↗
arXiv2026

Hierarchical Fourier Phase Projection for Local Electronic Observables

In this letter, we develop hierarchical Fourier phase projection (HPP) for the calculation of local electronic observables. The method couples the spatial decay of the density matrix with a hierarchy of Fourier probes, improving accuracy through refinement, and making use of all previously evaluated responses. The variation in the calculated observables during the refinement process carries information on the residual error. We use a locality-based model to estimate the error from these changes with no extra probing calculations. In particular, we demonstrate the method for electron densities and nonlocal pseudopotential forces for fixed Kohn-Sham Hamiltonians of semiconductors, metals and thermally perturbed silica. The convergence is significantly accelerated by the spatial decay of the density matrix, especially if the density matrix is short-ranged. The number of probes necessary to achieve a specific local accuracy is only weakly dependent on the system size within the range of consideration. HPP provides a route toward linear-scaling electronic-structure calculations in which the computational effort for local observables can be matched to the required accuracy, offering an error-aware strategy for large-scale first-principles simulations.

cond-mat.mtrl-sci↗