Related papers: Data-driven studies of magnetic two-dimensional ma…
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…
Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…
Two-dimensional van der Waals (vdW) magnetic materials are versatile platforms for tailoring electronic and magnetic properties, in which the insertion of chemical species into their interlayer gaps offers a powerful route to engineer…
We use ab initio spin-polarized density functional theory to study the magnetic order in a Kagom\'e-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl radicals polymerized into a nanoporous, graphene-like…
Two-dimensional magnetic semiconductors provide a unique materials platform in which long-range magnetic order coexists with strongly bound excitons. Because excitonic states and magnetic moments originate from the same electronic orbitals…
Low-dimensional multiferroicity, though highly scarce in nature, has attracted great attention due to both fundamental and technological interests. Using first-principles density functional theory, we show that ferromagnetism and…
We predict that antiferromagnetic bilayers formed from van der Waals (vdW) materials, like bilayer CrI$_3$, have a strong magnetoelectric response that can be detected by measuring the gate voltage dependence of Faraday or Kerr rotation…
The van der Waals (vdW) layered multiferroics, which host simultaneous ferroelectric and magnetic orders, have attracted attention not only for their potentials to be utilized in nanoelectric devices and spintronics, but also offer…
The existence of spontaneous magnetization that fingerprints a ground-state ferromagnetic order was recently observed in two-dimensional (2D) van der Waals materials. Despite progress in the fabrication and manipulation of the atom-thick…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
The current family of experimentally realized two-dimensional magnetic materials consist of 3$d$ transition metals with very weak spin-orbit coupling. In contrast, we report a new platform in a chemically bonded and layered 4$d$ oxide, with…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
Controlling magnetism in low dimensional materials is essential for designing devices that have feature sizes comparable to several critical length scales that exploit functional spin textures, allowing the realization of low-power…
Two-dimensional van der Waals (vdW) ferromagnets drive the advancement in spintronic applications and enable the exploration of exotic magnetism in low-dimensional systems. The entanglement of dual $-$ localized and itinerant $-$ nature of…
The family of 2D materials grows day by day, drastically expanding the scope of possible phenomena to be explored in two dimensions, as well as the possible van der Waals heterostructures that one can create. Such 2D materials currently…
We present a high throughput computational search for altermagnetism in two-dimensional (2D) materials based on the Computational 2D Materials Database (C2DB). We start by showing that the symmetry requirements for altermagnetism in 2D are…
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…
We investigate the impact of mechanical strain, stacking order, and external electric fields on the magnetic interactions of a two-dimensional (2D) van der Waals (vdW) heterostructure in which a 2D ferromagnetic metallic Fe$_3$GeTe$_2$…
Monolayer NbSe$_2$ has recently been shown to be a 2-dimensional superconductor, with a competing charge-density wave (CDW) order. This work investigates the electronic structure of monolayer NbSe$_2$ based on first principles calculations,…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…