Related papers: Origin of band gaps in 3d perovskite oxides

We present a detailed de Haas van Alphen effect study of the perovskite CaVO3, offering an unprecedented test of electronic structure calculations in a 3d transition metal oxide. Our experimental and calculated Fermi surfaces are in good…

The discovery of two-dimensional electron gas (2DEG) at well-defined interfaces between insulating complex oxides provides the opportunity for a new generation of all-oxide electronics. Particularly, the 2DEG at the interface between two…

A thorough understanding of the temperature dependence of semiconductor band gaps is essential for optimizing optoelectronic devices. In this respect, the origin of the pronounced temperature-induced gap bowing observed in low-temperature…

The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…

Using density functional theory (DFT)-based calculations, we propose a family of metastable, as-yet unmade V5+ and Cr6+ double perovskite compounds with low band gaps spanning much of the visible region of the solar spectrum. Through…

Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

We explore the effects of disordered charged defects on the electronic excitations observed in the photoemission spectra of doped transition metal oxides in the Mott insulating regime by the example of the $R_{1-x}$Ca$_x$VO$_3$ perovskites,…

Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ perovskite-based crystals attract considerable scientific interest due to their interesting properties and possible use in piezoelectricity and photovoltaics. To understand the local structure and…

We determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical…

We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…

Thermoelectric materials with a high figure of merit (ZT) are highly demanded for a sustainable solution to the energy crisis. In this study, we have predicted three new double perovskite oxides (DPOs), Ba2GaXO6 (X = V, Nb, Ta), with high…

Density functional plus dynamical mean field calculations are used to show that in transition metal oxides, rotational and tilting (GdFeO$_3$-type) distortions of the ideal cubic perovskite structure produce a multiplicity of low-energy…

Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…

We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of fourteen compounds has been selected, including 3$d$ (SrTiO$_3$,…

There has been a rapidly growing interest on the interplay between spin-orbit coupling (SOC) and Hubbard interaction U in correlated materials. A current consensus is that the stronger the SOC, the smaller is the critical interaction Uc…

We investigate the correlation-induced Mott, magnetic, and topological phase transitions in artificial (111) bilayers of perovskite transition-metal oxides LaAuO$_3$ and SrIrO$_3$ for which the previous density-functional theory…

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…

LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…

Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…