Related papers: Atomic and electronic structure of cesium lead tri…
We present comparatively simple two-dimensional and three-dimensional checkerboard-like optical lattices possessing nontrivial topological properties. By simple tuning of the parameters these lattices can have a topological insulating…
We present an extensive study of structure, composition, electronic and magnetic properties of Ce--Pt surface intermetallic phases on Pt(111) as a function of their thickness. The sequence of structural phases appearing in low energy…
The diamond and zinc-blende semiconductors are well-known and have been widely studied for decades. Yet, their electronic structure still surprises with unexpected topological properties of the valence bands. In this joint theoretical and…
Lithium ion batteries (LIB) can feature reactive anodes that operate at low potentials, such as lithium metal or silicon, passivated by solid electrolyte interphase (SEI) films. SEI is known to evolve over time as cycling proceeds. In this…
The low-energy electronic structure of the trilayer cuprate superconductor Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10+\delta}$ near optimal doping is investigated by angle-resolved photoemission spectroscopy. The normal state quasiparticle dispersion…
Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of ${\alpha}$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic…
In an ideal 3D topological insulator (TI), the bulk is insulating and the surface conducting due to the existence of metallic states that are localized on the surface; these are the topological surface states. Quaternary Bi-based compounds…
We study a two-dimensional heterostructure comprised of a monolayer of the magnetic insulator chromium triiodide (CrI$_3$) on a superconducting lead (Pb) substrate. Through first-principles computation and a tight-binding model, we…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
The parent compounds of the recently discovered iron-arsenic (pnictide) high temperature superconductors transition into an intriguing spin density wave (SDW) phase at low temperatures. Progress in understanding this SDW state has been…
The inconclusive results of the previous first-principles studies on the \S3 \ grain boundaries (GBs) in \CISe\ reveal the importance of employing a method that can correctly describe the electronic structure of this solar-cell material. We…
The newly discovered family of titanium-based kagome metals, ATi$_{3}$Bi$_{5}$ (where A can be Rb or Cs), has been found to exhibit non-trivial band topology and fascinating electronic instabilities, including electronic nematicity and…
To date, inorganic halide perovskite nanocrystals show promising contributions in emerging luminescent materials due to their high tolerance to defects. In particular, the development of cesium lead iodide (CsPbI3) has shown its efficiency…
The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2x2) and p(2x1) reconstructions, depending on preparation conditions and thermal…
Designing metal-semiconductor junctions is essential for optimizing the performance of modern nanoelectronic devices. A widely used material is TiSi$_2$, which combines low electronic resistivity with good endurance. However, its multitude…
Layered kagome-lattice materials with 3$d$ transition metals provide a fertile playground for studies on geometry frustration, band topology and other novel ordered states. A representative class of materials AV$_3$Sb$_5$ (A=K, Rb, Cs) have…
We report LDA calculated band structure, densities of states and Fermi surfaces for recently discovered Pt-pnictide superconductors APt3P (A=Ca,Sr,La), confirming their multiple band nature. Electronic structure is essentially three…
We thoroughly examine the ground state of the triangular lattice of Pb on Si(111) using scanning tunneling microscopy. We detect charge-order, accompanied by a subtle structural reconstruction. Applying the extended variational cluster…
We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…