相关论文: High throughput computational screening for two-di…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
Magnetic two-dimensional materials have potential application in next-generation electronic devices and have stimulated extensive interest in condensed matter physics and material fields. However, how to realize high-temperature…
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is…
We develop a procedure for calculating the magnetic properties of a ferromagnetic Heisenberg film with single-ion anisotropy which is valid for arbitrary spin and film thickness. Applied to sc(100) and fcc(100) films with spin S=7/2 the…
We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are systematically selected and exfoliated from experimental…
The rapidly increasing number of 2-dimensional (2D) materials that have been isolated or synthesized provides an enormous opportunity to realize new device functionalities. Whereas their optical and electrical characterization have been…
Magnetic cooling based on the magnetocaloric effect is a promising solid-state refrigeration technology for a wide range of applications in different temperature ranges. Previous studies have mostly focused on near room temperature (300 K)…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
We propose two-dimensional (2D) Ising-type ferromagnetic semiconductors TcSiTe3, TcGeSe3, and TcGeTe3 with high Curie temperatures around 200-0500 K. Owing to large spin-orbit couplings, the large magnetocrystalline anisotropy energy (MAE),…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…
Two-dimensional (2D) ferromagnets and their heterostructures offer fertile grounds for designing fascinating functionalities in ultra-thin spintronic devices. Here, by first-principles calculations, we report the discovery of energetically…
Magnetic anisotropy is crucial for sustaining long range magnetic order in two-dimensional materials (2D) and must be taken into account by any approximate scheme for calculating critical temperatures. While 2D ferromagnets have received…
Hybrid or organic plastic crystals have the potential as lead-free alternatives to conventional inorganic ferroelectrics. These materials are gaining attention for their multiaxial ferroelectricity, above-room-temperature Curie…
We predict that monolayer FeCl$_2$ is a two-dimensional piezoelectric ferromagnet (PFM) with easy-axis magnetism and a Curie temperature of 260 K. Our ab-initio calculations combined with data mining reveal 2H-FeCl$_2$ as the only easy-axis…
Theoretical prediction of the 2nd-order magnetic transition temperature (TM) used to be arduous. Here, we develop a first principle-based, fully automatic structure-to-TM method for two-dimensional (2D) magnets whose effective Hamiltonians…
We present a perspective on the status of antiferromagnetism in two-dimensional (2D) materials. Various types of spin-compensated orders are discussed and include non-collinear order, spin spirals and altermagnetism. Spin-orbit effects…
We have performed a computational screening of topological two-dimensional (2D) materials from the Computational 2D Materials Database (C2DB) employing density functional theory. A full \textit{ab initio} scheme for calculating hybrid…
The two-dimensional (2D) Heisenberg magnet with a weak easy-plane anisotropy is considered. A renormalization group (RG) analysis in this model is performed for both quantum and classical cases. A crossover from the Heisenberg to 2D XY…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…