Related papers: Complementary ab initio and X-ray nano-diffraction…
Some ternary TM nitrides are predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Synthesis of TM ternary nitride films by physical vapor deposition often favors…
Results of high resolution x-ray diffraction experiments are presented for single crystals of the spin gap compound BaCuSi$_2$O$_6$ in the temperature range from 16 to 300 K. The data show clear evidence of a transition from the room…
We present a comprehensive study of the crystal structure of the thin-film, ferromagnetic topological insulator (Bi, Sb)$_{2-x}$V$_x$Te$_3$. The dissipationless quantum anomalous Hall edge states it manifests are of particular interest for…
We report the synthesis of Co2FeGa/SiO2 nanoparticles by sol-gel method and characterization using x-ray diffraction (XRD), transmission electron microscopy (TEM) and magnetic measurements. The Rietveld refinements of XRD data with space…
The La-2125 type La2-xDyxCa2xBa2Cu4+2xOz (0.1 < x < 0.5; LDBO) compounds have been synthesized and studied for their structural and superconducting properties by room temperature neutron diffraction, high field dc magnetization, four-probe…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
X-ray diffraction experiments were performed on polycrystalline and single-crystal specimens of Ce$_{2}$Fe$_{17}$ at temperatures between 10 K and 300 K. Below $T_{\mathrm{t}}$ = 118$\pm$2 K, additional weak superstructure reflections were…
We present an efficient and general method to identify promising candidate configurations for thin-film oxides and to determine structural characteristics of (metastable) thin-film structures using ab initio calculations. At the heart of…
We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point…
In recent years, functional oxide-metal based vertically aligned nanocomposite (VAN) thin films have gained interest due to their intriguing physical properties and multifunctionalities stemming from the complex interactions between the two…
We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the…
Polarized and unpolarized neutron diffraction studies have been carried out on single crystals of the coupled spin tetrahedra systems Cu2Te2O5X2 (X=Cl, Br). A model of the magnetic structure associated with the propagation vectors k'Cl ~…
We present a structural analysis of the substituted system (Ba$_{1-x}$Sr$_{x}$)CuSi$_{2}$O$_{6}$, which reveals a stable tetragonal crystal structure down to 1.5 K. We explore the structural details with lowtemperature neutron and…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
We performed low-bias STM measurements on underdoped Bi2212 crystals, and confirmed that a two-dimensional (2D) superstructure with a periodicity of four lattice constants (4a) is formed within the Cu-O plane at T<Tc. This 4a X 4a…
Non-crystalline thin-film Schottky diodes are cost-effective but often exhibit unreliable electrical characteristics due to material imperfections. In this work, I present a Schottky diode structure utilizing in-situ grown Ta2O5 and ZnO…
Neutron scattering studies on a single crystal of the highly-correlated electron system, La1-xSrxMnO3 with x~0.3, have been carried out elucidating both the spin and lattice dynamics of this metallic ferromagnet. We report a large measured…
X-ray photoemission spectroscopy has been used to investigate the depth dependent crystal structures and chemical compositions of sequentially chemical-etched YBa2Cu3O7-d (YBCO) ultrathin film superconductors. In the near-interface region…
Ta films with tetragonal crystalline structure (beta-phase), deposited by magnetron sputtering on different substrates (steel, silicon and silicon dioxide), have been studied. In all cases, very highly preferred (001) orientation was…