Related papers: High-throughput computation and structure prototyp…
Two-dimensional (2D) intrinsic half-metallic materials are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. Using first-principles…
The discoveries of two-dimensional ferromagnetism and magnetic semiconductors highly enrich the magnetic material family for constructing spin-based electronic devices but with an acknowledged challenge that the Curie temperature (Tc) is…
The remarkable and fascinating properties of two-dimensional materials have raised them to the rank of most promising candidates for technological applications. In particular, the possibility of long-range ferromagnetic order in 2D…
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…
Multiple structure and symmetry types and their transformations are discovered in quasi-two-dimensional (quasi-2D) Cr2Ge2Te6 crystal in surprisingly very narrow temperature range of 2 K and magnetic field range of 0.07 T using a homebuilt…
The two-dimensional (2D) van der Waals ferromagnetic semiconductors, such as CrI$_3$ and Cr$_2$Ge$_2$Te$_6$, and the 2D ferromagnetic metals, such as Fe$_3$GeTe$_2$ and MnSe$_2$, have been obtained in recent experiments and attracted a lot…
Two-dimensional (2D) magnetic van der Waals materials provide a powerful platform for studying fundamental physics of low-dimensional magnetism, engineering novel magnetic phases, and enabling ultrathin and highly tunable spintronic…
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)…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
To date only a few two-dimensional (2D) magnetic crystals were experimentally confirmed, such as CrI3 and CrGeTe3, all with very low Curie temperatures (TC). High-throughput first-principles screening over a large set of materials yields 89…
We have performed a comprehensive, first-principles high-throughput study of the magnetic properties of halide double perovskites, $Cs_2BB^\prime Cl_6$, with magnetic ions occupying one or both B and B$^\prime$ sites. Our findings indicate…
In this work we investigate Ising and classical Heisenberg models for two and three dimensional lattices in presence of diluted ferromagnetic dimers. For such models the Curie temperature as a function of ratio of intra-dimer exchange…
Previous works have controversially claimed near-room temperature ferromagnetism in two-dimensional (2D) VSe$_2$, with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H…
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…
Two-dimensional (2D) magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices. Here, by the first-principles calculations, we propose a…
Ferrimagnetic semiconductors, integrated with net magnetization, antiferromagnetic coupling and semi-conductivity, have constructed an ideal platform for spintronics. For practical applications, achieving high N$\acute{e}$el temperatures…
The discovery of magnetic materials with high operating temperature ranges and optimized performance is essential for advanced applications. Current data-driven approaches are limited by the lack of accurate, comprehensive, and feature-rich…
Ferromagnetism, as one of the most valuable properties of materials, has attracted sustained and widespread interest in basic and applied research from ancient compasses to modern electronic devices. Traditionally, intrinsic ferromagnetism…
The puzzling observation of room temperature ferromagnetism in double perovskites (A$_2$BB$'$O$_6$), despite having the magnetic lattice of B-ions diluted by non-magnetic B$'$-ions, have been examined for Sr$_2$FeReO$_6$. {\it Ab-initio}…
Based on density functional theory and symmetry analysis, we present a comprehensive investigation of electronic structure, magnetic properties and possible structural distortion of magnetic kagome metal FeGe. We estimate the magnetic…