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Stacking and twisting atom-thin sheets create superlattice structures with unique emergent properties, while tailored light fields can manipulate coherent electron transport on ultrafast timescales. The unification of these two approaches…
In recent years, there has been an intense search for materials realizing the Kitaev quantum spin liquid model. A number of edge-shared compounds with strong spin-orbit coupling, such as RuCl$_3$ and iridates, have been proposed to realize…
We used density functional theory to investigate the lateral heteromonolayers of WTe2 and MoTe2. We confirmed that topologically nontrivial and trivial phases are energetically favored for the WTe2 and MoTe2 monolayers, taken out of bulk…
Adsorbate engineering offers a seemingly simple approach to tailor spin-orbit interactions in atomically thin materials and thus to unlock the much sought-after topological insulating phases in two dimensions. However, the observation of an…
We present a technique for engineering quantum magnets via ultracold polar molecules in optical lattices and explore exotic interplay between its spin superfluidity and solidity. The molecular ground and first excited rotational states are…
We investigate the electronic structure of the flat bands induced by moir\'e superlattices and electric fields in nearly aligned ABC trilayer graphene-boron nitride interfaces where Coulomb effects can lead to correlated gapped phases. Our…
Topological materials exhibit protected edge modes that have been proposed for applications in for example spintronics and quantum computation. While a number of such systems exist, it would be desirable to be able to test theoretical…
We model short-period superlattices of WO$_3$ and ReO$_3$ with first-principles calculations. In fully-relaxed superlattices, we observe that octahedral tilts about an axis in the planes of the superlattices do not propagate from one…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
We study the evolution of orbital patterns in ferromagnetic layered ruthenates due to the competition of Coulomb interactions, compressive c axis and orthorhombic distortions in the presence of a polarizing orbital field coupled to the…
Low-dimensional quantum materials that remain strongly ferromagnetic down to mono layer thickness are highly desired for spintronic applications. Although oxide materials are important candidates for next generation of spintronic,…
Engineering sublattice imbalance is an intuitive way to induce high-spin ground states in bipartite polycyclic conjugated hydrocarbons (PCHs). Such high-spin molecules can be employed as building blocks of quantum spin chains, which are…
Using a symmetry-based atomic scale theory of lattice distortions, we demonstrate that elastic textures, such as twin and antiphase boundaries, can generate intricate electronic inhomogeneities in materials with strong electron-lattice…
Recent advances in atomic manipulation techniques have provided a novel bottom-up approach to investigating the unconventional properties and complex phases of strongly correlated electron materials. By engineering artificial condensed…
Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…
Cooper-pair density modulation (CPDM) states are superconducting phases in which the order parameter varies periodically in real space without breaking translational symmetry. Recently, moire superlattices in layered materials have emerged…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We apply quantum electrodynamical density functional theory to obtain the electronic density, the spin polarization, as well as the orbital and the spin magnetization of square periodic arrays of quantum dots or antidots subjected to the…
Concepts from quantum topological states of matter have been extensively utilized in the past decade in creating mechanical metamaterials with topologically protected features, such as one-way edge states and topologically polarized…