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Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…
Single crystal neutron diffraction is used to investigate the magnetic and structural phase diagram of the electron doped superconductor Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$. Heat capacity and resistivity measurements have demonstrated that Co…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
The electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…
We have explored the electric field controlled magnetization in the nanodot CoFe2O4/SrRuO3/PMN-PT heterostructures. Ordered ferromagnetic CFO nanodots (~300 nm lateral dimension) are developed on the PMN-PT substrate (ferroelectric as well…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Unravelling the origins of single-atom catalyst reactivity is a central challenge in heterogeneous catalysis research. A key question is whether the activity arises solely from atomic isolation or from distinct structural and electronic…
With the proposed Hund's rule correlation picture, i.e. the fluctuating Fe local moments with the As-bridged antiferromagnetic superexchange interactions, the exceptional collapsed tetragonal phase and related phase transitions observed in…
The interface chemistry of silicon nanocrystals (NCs) embedded in amorphous oxide matrix is studied through molecular dynamics simulations with the chemical environment described by the reactive force field model. Our results indicate that…
By means of the first-principle calculations, we have investigated electronic, magnetic properties and correlation effects for the newly discovered layered oxyselenide Na2Fe2Se2O. Our results reveal that the electron correlations in the Fe…
Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only…
The structure and magnetic properties of oligonuclear manganese complex [Mn(hfa)2cpo]2 (where hfa is hexafluoroacetylacetonate dehydrate and cpo is 4-cyanopyridine-N-oxide) are presented. In the unit cell, the dinuclear molecules are well…
Electrical breakdown of a dielectric nanolayer between film electrodes under the combined action of direct current and capacitor discharge current makes it possible to form Josephson bridges with a reproducible resistance exceeding 1…
Fe/Co bilayers were made using ion beam sputtering and then were subjected to nitrogen-ion irradiation to explore the influence of irradiation on their magnetic properties. Magnetization studies of Fe/Co bilayers along with their irradiated…
We present detailed electronic structure calculations for CaFe2As2. We investigate in particular the `collapsed' tetragonal and orthorhombic regions of the temperature-pressure phase diagram and find properties that distinguish CaFe2As2…
Quantum transitions in Fe-based systems are believed to involve spin, charge and nematic fluctuations. Complex structural phase diagram in these materials often emphasizes importance of covalency in their exotic properties, which is…
Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the…
We report the electronic structure studies of well characterized polycrystalline Zn_{1-x}Fe_xO (x = 0.0, 0.01, 0.03, and 0.05) nanorods synthesized by a co-precipitation method through x-ray absorption fine structure (XAFS). X-ray…
Density functional theory calculations are used to investigate a-MnO2, a structure containing a framework of corner and edge sharing MnO6 octahedra with tunnels in between. Placing K+ ions into the tunnels stabilizes a-MnO2 with respect to…