Weyl semimetal thin films with excellent crystalline quality are of great interest for antiferromagnetic spintronics. Mn3Sn is one Weyl semimetal with great properties and promise for exciting science and applications. It has proven very challenging, however, to grow Mn3Sn thin films with smooth surfaces, negligible strain, and excellent crystallinity. In this work, we discuss the successful preparation of epitaxial Mn3Sn (0001)-oriented thin films via molecular beam epitaxial growth on c-plane wurtzite GaN which was grown by MBE on Al2O3 (0001). We present the reflection high energy electron diffraction analysis along with x-ray diffraction in order to demonstrate the crystalline quality of the film, and we give atomic models to explain the epitaxial orientation relationships between the crystal lattices of the substrate, GaN layer, and Mn3Sn layer. Importantly, we discuss the film lattice parameters as compared to expected values, demonstrating negligible strain both in-plane and out-of-plane. Atomic force microscopy reveals an epitaxial columnar growth mode characterized by flat-top-mesa islands, while scanning tunneling microscopy shows the atomically smooth surfaces of the mesa-top structures. Finally, Rutherford backscattering informs the stoichiometry of the film as well as the layer thicknesses.

We present a study of the epitaxial growth, characterization, and theoretical modeling of thin film antiperovskite Mn3GaN, an antiferromagnetic material with kagome structure which is grown on MgO (001) substrates using N-plasma-assisted molecular beam epitaxy. Reflection high energy electron diffraction is used to assess the in-plane evolution of the film structure during growth, and the surface is investigated in-situ using scanning tunneling microscopy and Auger electron spectroscopy. These results are combined with precision measurements done ex-situ determining the film lattice constants using a combination of x-ray diffraction with reciprocal space mapping and scanning transmission electron microscopy. Overall, a uniform, homogeneous film with an atomically smooth vacuum surface and atomically sharp substrate interface is found having very small in-plane tensile strain and mild out-of-plane compressive strain. First-principles theoretical calculations are applied in order to ascertain the lowest energy models for both the Mn3GaN surface and the Mn3GaN/MgO film/substrate interface. Models including MnGa versus MnN surface layers and MnGa versus MnN interfacial layers are considered as functions of both the Mn and Ga chemical potentials. The predictions are discussed in comparison to the experimental results. The overall findings suggest that Mn3GaN on MgO(001) is a viable epitaxial film which can be further explored in connection with antiferromagnetic spintronics.

The thin films of c -plane dominated hexagonal (- phase Mn 2 N were successfully grown on a cubic MgO (001) substrate directly using plasma -assisted molecular beam epitaxy. The surface was comprehensively studied through experimental and theoretical approaches. Reflection high energy electron diffraction revealed two pseudo -cubic domains along [100] MgO and [110] MgO , and one hexagonal domain, which is 30 degrees apart from the [100] MgO direction. Scanning tunneling microscopy was used to image and resolve the high quality surface, revealing a distorted hexagonal surface structure. Furthermore, atomic resolution of the hexagonal domain with a 2 x 2 reconstructed surface is presented. For the c -plane surface, theoretical investigations were carried out using first -principle studies to determine the surface formation energy for various reconstructed surfaces. The theoretical study shows that the nitrogen terminated 2 x 2 structure with a manganese adatom on the surface is the most stable reconstruction that reproduces the experimental results. A corresponding simulated scanning tunneling microscopy model is also presented, providing strong support for the experimentally observed inplane lattice structures. The manganese:nitrogen stoichiometry within the bulk and surface is in good agreement with the expected ratio of 2:1.

We attempted to grow a thin film of BiN by co-deposition of bismuth and nitrogen on rock-salt structure MgO (001) substrates. Furthermore, we studied the effect of variation of the growth temperature and the nitrogen to bismuth flux ratios on sample growth. For the samples grown and conditions used, we do not find strong evidence for the formation of a bulk Bi-N alloy. Even for very high nitrogen to bismuth flux ratio, we observed only bismuth and no nitrogen using bulk Rutherford back-scattering spectroscopy measurements, and only 1%–2% nitrogen was seen through surface Auger electron spectroscopy measurements. The in-plane lattice measurements show that the resulting Bi (110) samples are strained, which is presumably caused by lattice mismatch between the sample and the substrate when grown without any buffer layer. The use of a high-temperature buffer layer helps to release strain in the sample but only along one axis. Measurements of the atomic layer spacing using x-ray diffraction and also scanning tunneling microscopy confirm the Bi (110) thin film sample structure.

The Kagome antiferromagnet Mn3Sn has garnered a lot of attention due to the presence of interesting properties such as anomalous Hall effects and Nernst effects. Until now, few papers have been reported to grow using molecular beam epitaxy with a buffer layer or on other substrates. In this paper, we discuss the synthesis of crystalline Mn3Sn layers, prepared on Al2O3 (0001) without a buffer layer using molecular beam epitaxy. The growth is monitored in-situ using reflection high energy electron diffraction and measured ex-situ using X-ray diffraction, Rutherford back-scattering, and cross-sectional scanning transmission electron microscopy. The samples were deposited at 524 +/- 5 degrees C, with an Mn: Sn atomic flux ratio of 3.2:1 for 90 min. Orientation re- lationships between the Mn3Sn films and the sapphire substrates are determined from in-plane and out-of-plane measurements. Our analysis indicates that the resulting film is predominantly c-plane oriented. Lastly, the samples prepared in this way were found to be discontiguous, showing a 3-dimensional morphology. According to first-principles calculations, the Mn3Sn exhibits a displaced Kagome structure in the very first stages of growth, for 2 ML and 4 ML growth on Al2O3 (0001). This result is corroborated by calculating the surface formation energies and explains the observed RHEED patterns.

Structural phase transition is studied in high quality CrN thin films grown by molecular beam epitaxy on MgO(001) substrates. Cross-sectional transmission electron microscopy and x-ray diffraction reveal that the epitaxial relationship between CrN film and MgO substrate is [100]CrN/[100]MgO, [110]CrN/[110]MgO, and [001]CrN/[001]MgO. The films show tensile strain/compression at the CrN/MgO(001) interface, which relaxes gradually with the film growth. Temperature dependent x-ray diffraction measurements show a first-order structural phase transition. In addition to the experimental measurements, first-principles theoretical calculations have been carried out for finding a stable model for the CrN/MgO interface. These calculations determine two possible models for the interface, where a monolayer of chromium oxide is formed between the CrN and MgO layers.

The Kagome antiferromagnet Mn3Sn has garnered much attention due to the presence of exciting properties such as anomalous Hall and Nernst effects. This paper discusses the synthesis of crystalline Mn3Sn thin films, prepared on Al2O3 (0001) substrates at 453±5°C using molecular beam epitaxy. The growth is monitored in situ using reflection high energy electron diffraction and measured ex situ using x-ray diffraction, Rutherford back-scattering, and cross-sectional scanning transmission electron microscopy. Our analysis shows the in-plane lattice constants of a1,M=4.117±0.027 Å and a2,M=4.943±0.033 Å, which is a very unexpected result when compared to the bulk a-plane Mn3Sn. This indicates a strain in the film and makes it challenging to provide a straightforward explanation. In an effort to explain our results, we discuss two possible orientation relationships between the Mn3Sn films and the sapphire substrates. Samples prepared under these conditions appear to have smooth surfaces locally, but overall the film has a 3D island morphology. First-principles calculations provide atomic models of the Mn3Sn (112¯0) lattice on Al2O3 (0001) high symmetry sites, indicating that the L3-R90° is the most stable configuration. A detailed discussion of the experimental data and theoretical results, as well as strain effects, is provided.

•A 3 × 1 row-like surface structure has been discovered in Fe3Ga.•The 3 × 1 surface has a first-layer Fe atom substituted by a Ga atom every three unit-cells.•Theoretical findings suggest an increased stability induced by the substrate.•Inverse magetostriction was theoretically described on the surfaces.

Cr doped GaN was grown by rf N-plasma molecular beam epitaxy on sapphire(0001) at a sample temperature of 700 °C. Cr/Ga flux ratio was set to a value from 5% to 20%. Subsequently, scanning tunneling microscopy was performed on these surfaces. Cr incorporates on the GaN surface at 700 °C at a Cr concentration of 5% and less. By increasing the Cr/Ga flux ratio to 20% in CrGaN, linear nano structures were formed on the surface, which were not observed on the bare GaN surface. The RHEED and STM studies reveal that Cr atoms form 3×3 reconstruction when 0.1 ML of Cr was deposited at room temperature on 1×1 adlayer of Ga on GaN(000-1). Cr substitutes Ga on the surface when deposited at 700 °C on the MBE grown GaN(000-1) surface for all the experiments which we have performed provided the Cr concentration is low (~5%).

We use spin-polarized density functional theory to describe the surface reconstructions formed when the Cr(001) surface is exposed to nitrogen. Our primary goal is to clarify the atomic structure of the N induced c(2x2) Cr (001) reconstruction and to study its properties. After analyzing the relative stability of several models with a 1/2 monolayer of N atoms on the surface, it was found that only two models were stable for different growth conditions. The first stable model shows two N atoms (per cell) adsorbed on hollow sites following a diagonal pattern. In the second, N atoms replace Cr atoms of the first monolayer, and after optimization, they end up in almost second layer positions. To compare with scanning tunneling microscopy experiments, simulated STM images, using the Tersoff-Hamann approximation, were obtained. Our two models can explain the two different c(2x2) Cr(001) reconstructions observed experimentally. The magnetic properties, such as magnetic moments and alignments, are discussed compared with experimental values.

A bilayer of iron on chromium nitride (Fe/CrN) is an interesting system for exchange biasing and sensing applications as the Néel temperature of CrN is 280 K and the Curie temperature of Fe is 1043 K. In this paper, we study the crystal and magnetic structures of the Fe/CrN interface at the atomic level. High quality epitaxial Fe/CrN bilayers prepared by molecular beam epitaxy grow in 001 orientation on MgO(001) substrates with uniform layer thicknesses and sharp interfaces. Our data reveal the epitaxial correlation between Fe and CrN crystals and their magnetic structures at the interface. The magnetic anisotropy directions of Fe and CrN are found parallel to [110]MgO. We studied the electronic and magnetic properties of the interface by performing the first-principles total-energy calculations. We present a model that combines the crystal and magnetic structures of the Fe/CrN bilayer and fully explains all results.

First-principles total energy calculations and experimental measurements were performed to study the surface reconstructions of the magnetostrictive Fe3Ga alloy. The magnetostrictive behavior was evaluated in the bulk by compressing and stretching its lattice parameter. Results demonstrate two thermodynamically stable surfaces, the 1x1 and 3x1 reconstructions. The 1x1 is an ideally FeGa terminated surface whereas the 3x1 is also FeGa terminated but it has a first-layer Fe atom substituted by a Ga atom every three unit-cells, forming stripe-like domain patterns. Tersoff-Hamann scanning tunneling microscopy simulations were obtained and compared with experimental results. We found good agreement between theory and experiment, in which the distance between rows is ~1.23 nm. The substrate-induced strain increases the stability of the 3x1 reconstruction. Here we have demonstrated that Ga/Fe atomic exchanges lead to the stripe-like domain patterns. Clarification of the atomic reconstructions present on the magnetostrictive Fe3Ga alloys is an important step towards the understanding of its surfaces and poses this system as a potential candidate to be used as part of perpendicular magnetic tunnel junctions due to the existing perpendicular magnetic anisotropy effect when grown on different substrates.

Collinear and noncollinear calculations based on density functional theory are carried out to elucidate the magnetic ordering of Mn trimers on a GaN (000 (1) over bar) substrate. These trimers had previously been observed in 3a x 3a surface reconstructions through Mn deposition onto the N-polar face of wurtzite GaN(000 (1) over bar). We start off by studying the effect of spin orbit coupling for the case of monomers and dimers of Mn atoms on top of a GaN surface. Based on an effective spin Hamiltonian, we estimate the magnetic anisotropy energy (MAE) for those cases and found that it is four orders of magnitude weaker than the exchange magnetic coupling between Mn adatoms. In the Mn trimer case, the magnetic ground state has the Mn spins in-plane with the GaN surface in which the relative spin orientation within each trimer is noncollinear due to the competition between the two antiferromagnetic interactions that affect each Mn spin in the trimer, which leads to the found energy minimum with 120 degree angles between the spins. By exploring the nature and fundamental mechanisms for the magnetic interaction among the Mn trimers, we find that the surface states of the substrate play a key role, involving a Ruderman-Kittel-Kasuya-Yosida (RKKY)-type interaction. We report on an electron-mediated long-distance exchange coupling between localized magnetic moments on a GaN(000 (1) over bar) surface.