Related papers: Understanding doped perovskite ferroelectrics with…
We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach…
Inorganic Halide perovskites (HP's) of the CsPbX3 (X=I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies. Peculiarly, they have shown, however, an asymmetry in their ability to be doped by holes rather than by…
A key property that drives research in ferroelectric perovskite oxides is their strong piezoelectric response in which an electric field is induced by an applied strain, and vice-versa for the converse piezoelectric effect. We have achieved…
Electric double layer transistor configurations have been employed to electrostatically dope single crystals of insulating SrTiO_{3}. Here we report on the results of such doping over broad ranges of temperature and carrier concentration…
A possible mechanism of electronic phase separation in the systems with orbital ordering is analyzed. We suggest a simple model taking into account an interplay between the delocalization of charge carriers introduced by doping and the…
Tailoring transport properties of strongly correlated electron systems in a controlled fashion counts among the dreams of materials scientists. In copper oxides, varying the carrier concentration is a tool to obtain high-temperature…
We present a computational study of PbCoO$_3$ at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in form of density functional theory + $U$ (DFT+$U$) and + dynamical mean-field theory…
We study the effects of electron doping in Mott insulators containing d^4 ions such as Ru4+, Os4+, Rh5+, and Ir5+ with J=0 singlet ground state. Depending on the strength of the spin-orbit coupling, the undoped systems are either…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
The appearance of microcracks in CeO$_2$ buffer layers, as used in buffer layer architectures for coated superconductors, indicates the presence of stress between this buffer layer and the substrate. This stress can originate from the…
Doping the distorted-perovskite Mott insulators LaTiO$_3$ and GdTiO$_3$ with a single SrO layer along the [001] direction gives rise to a rich correlated electronic structure. A realistic superlattice study by means of the charge…
Filling-control metal-insulator transitions (MITs) and related electronic phase diagrams have been investigated for hole-doped vanadium oxides, Pr_{1-x}Ca_xVO_3, Nd_{1-x}Sr_xVO_3 and Y_{1-x}Ca_xVO_3, with perovskite structure. The increase…
Doping ferroelectrics with carriers is often detrimental to polarization. This makes the design and discovery of metals that undergo a ferroelectric-like transition challenging. In this letter, we show from first principles that the oxygen…
A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…
We report the doping high concentration of tetravalent Ge4+ ions (5 mol % for x = 0.05 to 30 mol % for x = 0.30) at the Fe3+ sites of Fe2-xGexO3 system by chemical coprecipitation route. The charge state of Fe and Ge ions has been modified…
We study the effects of hole doping on one-dimensional Mott insulators with orbital degrees of freedom. We describe the system in terms of a generalized t-J model. At a specific point in parameter space the model becomes integrable in…
We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-\delta}$ ($0 \le \delta \le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our…
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…
The chemical influence in the phase separation phenomenon that occurs in perovskite manganites is discussed by means of ab initio calculations. Supercells have been used to simulate a phase separated state, that occurs at Ca concentrations…
We have studied the doping-driven orbital-selective Mott transition in multi-band Hubbard models with equal band width in the presence of crystal field splitting. Crystal field splitting lifts one of the bands while leaving the others…