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We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Numerous different crystal structures of Ta2O5 are reported in literature. Although experimentally and computationally obtained lattice parameters and mechanical properties are in excellent agreement there is a pronounced deviation when it…
Chromium dioxide CrO$_2$ belongs to a class of materials called ferromagnetic half-metals, whose peculiar aspect is to act as a metal in one spin orientation and as semiconductor or insulator in the opposite one. Despite numerous…
Polarization-dependent x-ray absorption spectroscopy at the B 1s edge of single-crystalline Mg(x)Al(1-x)B(2) reveals a strongly anisotropic electronic structure near the Fermi energy. Comparing spectra for superconducting compounds (x=0.9,…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
The low-temperature (LT) superstructure of $\alpha'$-NaV$_2$O$_5$ was determined by synchrotron radiation x-ray diffraction. Below the phase transition temperature associated with atomic displacement and charge ordering at 34K, we observed…
We investigate the electronic structure of $2H$-$\mathrm{Nb}\mathrm{S}_2$ and $h$-$\mathrm{BN}$ by angle-resolved photoemission spectroscopy (ARPES) and photoemission intensity calculations. Although in bulk form, these materials are…
We have utilized neutron powder diffraction to probe the crystal structure of layered Na$_{x}$CoO$_{2}$ near the half doping composition of $x=$0.46 over the temperature range of 2 to 600K. Our measurements show evidence of a dynamic…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
In the In recent times, the research community has explored diverse structures and novel fabrication methods for amorphous solids. This work investigates structural trends among different classes of amorphous materials to identify universal…
We describe the local structural properties of the iron oxychalcogenides, La$_2$O$_2$Fe$_2$O$M_2$ ($M$ = S, Se), by using pair distribution function (PDF) analysis applied to total scattering data. Our results of neutron powder diffraction…
Based on its simple valence electron configuration, we may expect lithium to have straightforward physical properties that are easily explained. However, solid lithium, when cooled below 77 K, develops a complex structure that has been…
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…
The nonstoichiometric NaxCoO2 system exhibits extraordinary physical properties that correlate with temperature and Na concentration in its layered lattice without evident long-range structure modification when conventional crystallographic…
We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We apply it to generate the first ab initio structures of…
Due to its sizable direct bandgap and strong light-matter interactions, the preparation of monolayer $\mathrm{MoS}_{2}$ has attracted significant attention and intensive research efforts. However, multilayer $\mathrm{MoS}_{2}$ is largely…
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
We have re-investigated the crystal structure of a spinel type CuIr2S4 at low temperatures using a single-crystal in a synchrotron radiation x-ray diffraction experiment. The crystal structure of the low-temperature phase of CuIr2S4 has…
A major theoretical challenge of studying twisted transition metal dichalcogenide (TMD) bilayers is that the unit cell of such structures is very large and therefore difficult to address using first-principles methods. However, twisted TMD…
Intermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tuneabilty makes them suitable platforms to realize targeted electronic…