Related papers: DFT+U simulation of the Ti${}_4$O${}_7$-TiO${}_2$ …

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…

There have been speculations about the need to find a new mechanism to explain the colossal magnetoresistance exhibited by this material, having pyrochlore structure and thus differing structurally and electronically from the manganites. We…

We present a tight binding description of electronic properties of the interface between LaAlO$_3$ (LAO) and SrTiO$_3$ (STO). The description assumes LAO and STO perovskites as sets of atomic layers in the $x$-$y$ plane, which are weakly…

The discovery that the interface between two band gap insulators LaAlO3 and SrTiO3 is highly conducting has raised an enormous interest in the field of oxide electronics. The LAlO3/SrTiO3 interface can be tuned using an electric field and…

Novel electronic systems forming at oxide interfaces comprise a class of new materials with a wide array of potential applications. A high mobility electron system forms at the LaAlO$_3$/SrTiO$_3$ interface and, strikingly, both…

The discovery of a two-dimensional electron system (2DES) at the interfaces of perovskite oxides such as LaAlO3 and SrTiO3 has motivated enormous efforts in engineering interfacial functionalities with this type of oxide heterostructures.…

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction $\alpha$ of Hartree-Fock exchange. For each bulk component, the fraction $\alpha$ is tuned to…

Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…

Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…

We present results of combined density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations, which show that the Mott insulator LaTiO3 undergoes an insulator-to-metal transition under compressive epitaxial strain of…

Organic semiconductors based on small conjugated molecules generally behave as insulators when undoped, but the hetero-interfaces of two such materials can show electrical conductivity as large as in a metal. Although charge transfer is…

This topical review focuses on the recently active debate on the band alignment between two polymorphs of TiO$_2$, rutile and anatase. A summary is given to the popular methods for measurement and calculation of band alignment between…

We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…

The ability to control materials properties through interface engineering is demonstrated by the appearance of conductivity at the interface of certain insulators, most famously the {001} interface of the band insulators LaAlO$_{3}$ and…

A theory of heterostructures comprised of LaTiO$_3$ (a Mott insulator) and SrTiO$_3$ (a band insulator) is presented. The band structure of the Ti $d$% -electrons is treated with a nearest neighbor tight-binding approximation; the electric…

We study the electronic structures of TiO2/Ti4O7 and Ta2O5/TaO2 interfaces using the screened exchange (sX-LDA) functional. Both of these bilayer structures are useful infrastructures for high performance RRAMs. We find that the system…

Domain walls in AlO$_x$/SrTiO$_3$ (ALO/STO) interface devices at low temperatures give a rise to a new signature in the electrical transport of two-dimensional carrier gases formed at the surfaces or interfaces of STO-based…

To study digital Mott insulator LaTiO3 and band insulator SrTiO3 interfaces, we apply correlated band theory (LDA+U) to (n,m) multilayers, 1<n,m<9. If the on-site repulsion on Ti is large enough to model the magnetic insulating behavior of…

Interface of transition metal dichalcogenide (TMDC) and high-k dielectric transition metal oxides (TMO) had triggerred umpteen discourses due to the indubitable impact of TMO in reducing the contact resistances and restraining the…

Renew interest in the charge density wave phase of TiSe$_2$ stems from the realization of its unique driving mechanism, the so called excitonic insulator phase. Existing claims are motivated by model calculations of the band structure. In…