Related papers: High throughput computational screening for two-di…
The quest for room-temperature nanoscale magnets remains a central challenge, driven by their promising applications in quantum technologies. Layered $4d$ and $5d$ transition metal oxides with high magnetic ordering temperatures offer…
Considering certain interesting features in the previously reported 166Er Moessbauer effect and neutron diffraction data on the polycrystalline form of ErPd2Si2 crystallizing in ThCr2Si2-type tetragonal structure, we have carried out…
Identifying intrinsic low-dimensional ferromagnets with high transition temperature and electrically tunable magnetism is crucial for the development of miniaturized spintronics and magnetoelectrics. Recently long-range 2D ferromagnetism…
Ferromagnetic semiconductors discovered in two-dimensional (2D) materials open an avenue for highly integrated and multifunctional spintronics. The Curie temperature (TC) of existed 2D ferromagnetic semiconductors is extremely low and the…
We perform a statistical and geometrothermodynamic analysis of three different models of magnetic materials, namely, the translational free model, the spin model, and the mean-field model. First, we derive the fundamental equation for each…
As the continuing down-scaling of field-effect transistors (FETs) in more-than-Moore integrated circuits, finding new functional two-dimensional (2D) materials with a higher dielectric constant (high-k) serve as gate dielectrics is…
Two-dimensional chromium oxide fluoride CrOF sheet was studied based on density functional theory. The investigation indicates that the CrOF sheet is an intrinsic ferromagnetic semiconductor. The calculated low cleavage energy implies that…
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…
The effective exchange interactions of magnetic overlayers Fe/Cu(001) and Co/Cu(001) covered by a Cu-cap layer of varying thickness were calculated in real space from first principles. The effective two-dimensional Heisenberg Hamiltonian…
Since the celebrated discovery of graphene, the family of two-dimensional (2D) materials has grown to encompass a broad range of electronic properties. Recent additions include spin-valley coupled semiconductors, Ising superconductors that…
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
Two-dimensional (2D) layered materials possess outstanding mechanical, electronic and optical properties, making them ideal materials for nanoelectromechanical applications. The recent discovery of 2D magnetic materials has promised a new…
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast…
Two-dimensional (2D) ferromagnetic materials with high Curie temperature ($T_{\rm c}$) and large magnetic anisotropy energy (MAE) are critical for nanoscale spintronics but remain rare. We propose, via first-principles calculations, that…
The magnetic easy axis orientation was studied by the third order perturbed Heisenberg Hamiltonian. Ferromagnetic CoPt/AlN multilayer thin films with number of layers N=11, 16 and 21 synthesized on fused quartz substrates using dc magnetron…
Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered…
We have searched nearly 40,000 inorganic solids in the Inorganic Crystal Structural Database to identify compounds containing a transition metal or rare earth kagom\'e sublattice, a geometrically magnetically frustrated lattice, ultimately…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…
Magnetic measurements have been performed on 40-nm sphere-like Fe3O4 nanoparticles using a Quantum Design vibrating sample magnetometer. Coating Fe3O4 nanoparticles with SiO2 effectively eliminates magnetic interparticle interactions so…