Related papers: Bonding Structures of ZrHx Thin Films by X-ray Spe…
The non-equilibrium atom-by-atom growth of Cu-rich Cu-Zr thin films has been investigated by a combination of magnetron sputter deposition and molecular dynamics simulations. We focus on the role of Zr in the transition from large solid…
We show clear experimental evidence of co-operative terahertz (THz) dynamics observed below 3 THz (~100 cm-1), for a low-symmetry Zr-based metal-organic framework (MOF) structure, termed MIL-140A [ZrO(O2C-C6H4-CO2)]. Utilizing a combination…
A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phase boundary at low temperature. Three ferroelectric phases…
The Zhang-Rice (ZR) state is a strongly hybridized bound state formed by the transition metal and oxygen atoms. The spin-fluctuations within the ZR state are known to play an important role in high-$T_\mathrm{c}$ superconductivity in…
We report a detailed ab initio investigation on hydrogen bonding, geometry, electronic structure, and lattice dynamics of ice under a large high pressure range, including the ice X phase (55-380GPa), the previous theoretically proposed…
Effects of spin-orbit coupling and s-d exchange interaction are probed by magnetoresistance measurements carried out down to 50 mK on ZnO and Zn_{1-x}Mn_{x}O with x = 3 and 7%. The films were obtained by laser ablation and doped with Al to…
Experimental studies of Zn1-xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p- or n-type doping of Zn1-xCoxO can change its magnetic state. Bulk Zn1-xCoxO with a low…
Reproducing the electronic phase diagram of strongly correlated high-transition-temperature (high-Tc) superconductors in materials other than Cu-, Fe-, and Ni-based compounds has been a challenging task. Only very recently, a few material…
Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this research, we conduct a detailed first-principles study of pure…
High energy-resolution fluorescence-detected X-ray absorption spectroscopy and density functional theory calculations were used to investigate the local bonding and electronic structure of Sc in epitaxial wurtzite-structure…
Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good…
In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy $\text{Zn}\text{Se}_x\text{S}_{1-x}$ in the wurtzite…
We investigated the electronic structure of multiferroic hexagonal RMnO3 (R = Gd, Tb, Dy, and Ho) thin films using both optical spectroscopy and first-principles calculations. Using artificially stabilized hexagonal RMnO3, we extended the…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Dual-phase Zr-based thin films synthesized by magnetron co-sputtering and showing competitive growth between amorphous and crystalline phases have been reported recently. In such films, the amorphous phase grows as columns, while the…
Room temperature Mn K-edge extended x-ray absorption fine structure (EXAFS) studies were carried out on La$_{1-x}$Sr$_x$MnO$_{3+\delta}$ (x = 0.1 to 0.9) compounds. It is found from the detailed EXAFS analysis that the local structure…
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical…
We have studied the structural, magnetic and electronic properties of Co-implanted ZnO (0001) films grown on Al2O3 (1120) substrates for different implantation doses and over a wide temperature range. Strong room temperature ferromagnetism…
Nickel nitride (Ni-N) thin film samples were deposited using reactive magnetron sputtering process utilizing different partial flow of N2 (RN2). They were characterized using x-ray reflectivity (XRR), x-ray diffraction (XRD) and x-ray…
Thin films of polycrystalline $\beta$-Mn structure CoZn have been grown on thermally oxidized Si substrates by co-sputtering from elemental targets followed by annealing. A range of films grown with variable Co deposition power and fixed Zn…