Related papers: Structural Disorder and Electronic Structure in Al…
This mini-review is dedicated to the 85th birthday of Prof. L. V. Keldysh, from whom we have learned so much. In this paper we study the potential and electron density depth profiles in surface accumulation layers in crystals with a large…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
Moir\'e engineering has recently emerged as a capable approach to control quantum phenomena in condensed matter systems. In van der Waals heterostructures, moir\'e patterns can be formed by lattice misorientation between adjacent atomic…
Hartree-Fock calculations are presented of a theoretical model describing the Sr/CaRuO$_4$ family of compounds. Both commensurate and incommensurate magnetic states are considered, along with orbital ordering and the effect of lattice…
In this work, we report on the thermomagnetic characterization and crystalline-electric field (CEF) energy scheme of the disordered defect-fluorite Ho2Zr2O7. This structural phase is distinguished by the coexistence of magnetic frustration…
The perovskite SrTiO$_3$-LaAlO$_3$ structure has advanced to a model system to investigate the rich electronic phenomena arising at polar interfaces. Using first principles calculations and transport measurements we demonstrate that an…
We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approximation. Using the experimental crystal structure reported…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
Strongly correlated electronic systems exhibit a wealth of unconventional behavior stemming from strong electron-electron interactions. The LaAlO$_3$/SrTiO$_3$ (LAO/STO) heterostructure supports rich and varied low-temperature transport…
We use density-functional theory with the local-density approximation to study the structural and ferroelectric properties of SrTiO$_3$ under misfit strains. Both the antiferrodistortive (AFD) and ferroelectric (FE) instabilities are…
SrTiO$_{3}$, a quantum paraelectric, becomes a metal with a superconducting instability after removal of an extremely small number of oxygen atoms. It turns into a ferroelectric upon substitution of a tiny fraction of strontium atoms with…
The two-dimensional electron liquid which forms between the band insulators LaAlO3 (LAO) and SrTiO3 (STO) is a promising component for oxide electronics, but the requirement of using single crystal SrTiO3 substrates for the growth limits…
The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…
Two dimensional electron gases based on SrTiO$_3$ are an intriguing platform for exploring mesoscopic superconductivity combined with spin-orbit coupling, offering electrostatic tunability from insulator to metal to superconductor within a…
Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…
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,…
A subtle balance between competing interactions in strongly correlated systems can be easily tipped by additional interfacial interactions in a heterostructure. This often induces exotic phases with unprecedented properties, as recently…
Investigating LaNi(1-x)M(x)O3 (M = Mn and Fe), we identify a characteristic evolution of the spectral function with increasing disorder in presence of strong interaction effects across the metal-insulator transition. We discuss these…
Although discovered many decades ago, superconductivity in doped SrTiO$_{3}$ remains a topic of intense research. Recent experiments revealed that, upon increasing the carrier concentration, multiple bands cross the Fermi level, signaling…
Similar to silicon that is the basis of conventional electronics, strontium titanate (SrTiO3) is the bedrock of the emerging field of oxide electronics. SrTiO3 is the preferred template to create exotic two-dimensional (2D) phases of…