Related papers: A High-Throughput Search for Stable and Magnetical…
We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…
Layered van der Waals (vdW) crystals with intrinsic magnetic properties such as high Curie temperature (TC) and large perpendicular magnetic anisotropy (PMA) are key to the development and application of spintronic devices. The…
It is of great interest to explore intrinsic two-dimensional ferromagnetism and seek better two-dimensional quantum anomalous Hall insulator materials. Here, we show that the FeBr$_3$ monolayer is an intrinsic two-dimensional ferromagnetic…
We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…
High-throughput (HTP) $ab$ $initio$ calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic and tetragonal phases. In addition to conventional stability…
Two-dimensional (2D) magnets have attracted significant attentions in recent years due to their importance in the research on both fundamental physics and spintronic applications. Here, we report the discovery of a new ternary compound…
Magnetic skyrmion bags with diverse topological charges Q, offer prospects for future spintronic devices based on freedom of Q. While their emergence in van der Waals magnets holds the potential in developing Q-based 2D topological…
The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-dimer lines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe adatoms are…
Nd$_2$Fe$_{14}$B's unsurpassed, hard magnetic properties for a wide range of temperatures result from a combination of a large volume magnetization from Fe and a strong single-ion anisotropy from Nd. Here, using finite temperature…
Previous studies have accurately determined the effect of transition metal point defects on the properties of bcc iron. The magnetic properties of transition metal monolayers on the iron surfaces have been studied equally intensively. In…
We investigate the interplay between the structural reconstruction and the magnetic properties of Fe doublelayers on Ir (111)-substrate using first-principles calculations based on density functional theory and mapping of the total energies…
The two-dimensional (2D) Cu(CrSe$_2$)$_2$ monolayer stands out for its combined ferromagnetic (FM), ferroelectric (FE), and metallic properties, marking itself as a prominent 2D multiferroic metal. This work studies those properties and the…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
The realization of long-range magnetic ordering in two-dimensional (2D) systems can potentially revolutionize next-generation information technology. Here, we report the successful fabrication of crystalline Cr3Te4 monolayers with room…
We investigate the magnetic properties of Fe Phthalocyanines (FePc) that are experimentally arranged in quasi one-dimensional chains when they are grown in thin films or powders. By means of DFT calculations we reproduce the structural…
We propose that stable two-dimensional (2D) ferromagnets can be made of regular single-layered lattices of single-molecule nanomagnets with enough uniaxial magnetic anisotropy on appropriate substrates by controlling the inter-nanomagnet…
The layered compound Fe3GaTe2 is attracting attention due to its high Curie temperature, low dimensionality, and the presence of topological spin textures above room temperature, making Fe$_3$GaTe$_2$ a good candidate for applications in…
Achieving robust room-temperature ferromagnetism in purely organic 2D crystals remains a fundamental challenge, primarily due to antiferromagnetic (AFM) coupling mediated by {\pi}-electron superexchange. Here, we present a mix-topology…
Recent advances in two-dimensional materials have greatly expanded the family of ferromagnetic materials. The well-known 2D ferromagnets, such as CrI$_3$, Cr$_2$Ge$_2$Te$_6$, and Fe$_3$GeTe$_2$ monolayers, are characterized by…
In this work we perform a systematic calculation of the Fe-Ta phase diagram to discover novel hard magnetic phases. By using structure prediction methods based on evolutionary algorithms, we identify two new energetically stable magnetic…