Related papers: Electronic states and magnetic structure at the Co…
We have combined temperature dependent local structural measurements with first principles density functional calculations to develop a three dimensional local structure model of the misfit system [Ca2CoO3][CoO2]1.61 (referred to as…
By using pseudopotential method with local spin density functional approximation, the electronic band structures of Na$_{x}$CoO$_{2}$ are calculated for $x=0.25$, 0.5, 0.75, and $x=1$ in the presence of the structure relaxations. As…
Physical properties of the thermoelectric oxide NaCo_2O_4 are briefly reviewed. The high thermoelectric properties of this material are attributed to the substantially enhanced effective mass, which comes from the large entropy of Co$^{4+}$…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
Topological phases of quantum matter defy characterization by conventional order parameters but can exhibit quantized electro-magnetic response and/or protected surface states. We examine such phenomena in a model for three-dimensional…
Phase, microstructural, dielectric and ferroelectric properties investigation clearly reveal that the charge imbalance created due to alio-valent Gd3+-ion substitution at Pb2+ site in lead magnesium niobate should be compensated by changing…
The electronic structure of the perovskite LaCoO$_3$ for different spin states of Co ions was calculated in the LDA+U approach. The ground state was found to be a nonmagnetic insulator with Co ions in a low-spin state. Somewhat higher in…
Magnetic properties and bonding analyses of perovskite structure Co$_{4}$N nitride have been investigated within density functional theory using both pseudo potential and all electron methods. In the same time, the structural and magnetic…
We theoretically study the magnetic phase diagram of a three-dimensional topological Kondo insulator by means of real-space dynamical mean field theory. We find that ferromagnetically ordered states become stable upon hole doping. Besides a…
In nanocomposite magnetic materials the exchange coupling between phases plays a central role in the determination of the extrinsic magnetic properties of the material: coercive field, remanence magnetization. Exchange coupling is therefore…
Structural, electronic and magnetic properties of Ti$_5$O$_9$ have been studied by \textit{ab initio} methods in low-, intermediate- and high-temperature phases. We have found the charge and orbital order in all three phases to be…
The electronic structure of Y$_{4}$Co$_{3}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y$_{4}$Co$_{3}$ is very close to ferromagnetic instability. The Fermi…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…
Motivated by the recent experimental evidence of commensurate surface charge density waves (CDW) in Pb/Ge(111) and Sn/Ge(111) sqrt{3}-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
Integrating multiple properties in a single system is crucial for the continuous developments in electronic devices. However, some physical properties are mutually exclusive in nature. Here, we report the coexistence of two seemingly…
Anisotropic magnetic properties of a layered kagome-like system Cu3Bi(SeO3)2O2Br have been studied by bulk magnetization and magnetic susceptibility measurements as well as powder and single-crystal neutron diffraction. At T_N = 27.4 K the…