Related papers: Competition between metal bonding and strain in te…
The cuprate material BSCCO-2212 is believed to be doped by a combination of cation switching and excess oxygen. The interstitial oxygen dopants are of particular interest because scanning tunnelling microscopy (STM) experiments have shown…
Van der Waals single-layer materials are characterized by an inherent extremely low bending rigidity and therefore are prone to nanoscale structural modifications due to substrate interactions. Such interactions can induce excess charge…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
VO2 features concomitant structural and metal-insulator transitions. This poses a challenge for understanding the underlying mechanism: is the transition triggered by a structural or by an electronic instability? The two scenarios are…
$Li_{2}RuO_{3}$ with a honeycomb structure undergoes a drastic transition from a regular honeycomb lattice with the $C2/m$ space group to a valence bond solid state of the $P2_{1}/m$ space group with an extremely strong dimerization at 550…
We study the effect of disorder and doping on the metal-insulator transition in a repulsive Hubbard model on a square lattice using the determinant quantum Monte Carlo method. First, with the aim of making our results reliable, we compute…
The vanadates VO$_2$ and V$_2$O$_3$ are prototypical examples of strongly correlated materials that exhibit a metal-insulator transition. While the phase transitions in these materials have been studied extensively, there is a limited…
Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated by means of first principles calculations. Both dopants…
We present a theoretical investigation of the electronic structure of rutile (metallic) and M$_1$ and M$_2$ monoclinic (insulating) phases of VO$_2$ employing a fully self-consistent combination of density functional theory and embedded…
Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy and ultra-dense switching devices. Due to the small energy difference between its semimetallic and semiconducting crystal phases,…
The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…
We study the effects of an orbital magnetic field on the Mott metal-insulator transition in the Hubbard-Hofstadter model. We demonstrate that sufficiently large magnetic fields induce a Mott insulator-to-metal phase transition supporting…
VO2 is a strongly correlated material, which undergoes a reversible metal insulator transition (MIT) coupled to a structural phase transition upon heating (T= 67{\deg} C). Since its discovery the nature of the insulating state has long been…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
Substitutional tungsten doping of VO$_{\text{2}}$ thin films and its effect on the metal-to-insulator transition are investigated by means of X-ray diffraction, Cs-corrected scanning transmission electron microscope (STEM) and ab-initio…
Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V4+ species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic…
Spatial phase inhomogeneity at the nano- to microscale is widely observed in strongly-correlated electron materials. The underlying mechanism and possibility of artificially controlling the phase inhomogeneity are still open questions of…
We argue that interesting strongly correlated two-dimensional electron systems can be created by modulation doping near a heterojunction between Mott insulators. Because the dopant atoms are remote from the carrier system, the electronic…
The Metal-Insulator transition (MIT) in VO2 is characterized by the complex interplay among lattice, electronic and orbital degrees of freedom. In this contribution we investigated the strain-modulation of the orbital hierarchy and the…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…