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An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
The oscillation coupling and different nonlinear effects are observed in a single trapped $^{40}Ca^{+}$ ion confined in our home-built surface-electrode trap (SET). The coupling and the nonlinearity are originated from the high-order…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Reversible opto-mechanical molecular switch based on a single azobenzene molecule suspended via thiolate links between realistic models of gold tips is investigated. Using a combination of the transfer matrix technique and density…
A complex interplay between the crystal structure and electron behavior within borophene renders this material an intriguing 2D system with many of its electronic properties still undiscovered. Experimental insight into those properties is…
Double perovskites Cs$_2$Au$_2$X$_6$ (X=Cl, Br, I) are prototypical materials that exhibit charge disproportionation of gold into 1+ and 3+ states. It is known that the disproportionation is resolved under high pressures, and this has…
The final performance of a molecular electronic device is determined by the chemical structure of the molecular wires used in its assembly. Molecular place-exchange was used to incorporate di-thioacetate terminated molecules into ordered…
Electron-phonon coupling directly determines the stability of cooperative order in solids, including superconductivity, charge and spin density waves. Therefore, the ability to enhance or reduce electron-phonon coupling by optical driving…
Graphene demonstrated potential for practical applications owing to its excellent electronic and thermal properties. Typical graphene field-effect transistors and interconnects built on conventional SiO2/Si substrates reveal the breakdown…
Among the various kinds of spin defects in hBN, the negatively charged boron vacancy ($\rm V_B^-$) spin defect that can be deterministically generated is undoubtedly a potential candidate for quantum sensing, but its low quantum efficiency…
We report the realization of a BEC of metastable helium-4 atoms (4He*) in an all optical potential. Up to 10^5 spin polarized 4He* atoms are condensed in an optical dipole trap formed from a single, focused, vertically propagating far…
The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self consistent field method, coupled cluster theory, and density functional theory.…
Immobilization of polyoxometalates (POMs) onto oxides is relevant to many applications in the fields of catalysis, energy conversion/storage or molecular electronics. Optimization and understanding the molecule/oxide interface is crucial to…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
Gold in crystalline compounds is typically only stable in oxidation states Au1+ and Au3+. Even compounds with nominal Au2+ usually disproportionate into Au1+ and Au3+. Recently, Cs4Au3Cl12 was synthesized, where gold took the 2+ state in…
A new azobenzene-thiophene molecular switch is designed, synthesized and used to form self-assembled monolayers (SAM) on gold. An "on/off" conductance ratio up to 7x1E3 (with an average value of 1.5x1E3) is reported. The "on" conductance…
The interface between a metal electrode and an organic semiconductor (OS) layer has a defining role in the properties of the resulting device. To obtain a desired performance, interlayers are introduced to modify the adhesion and growth of…
X-ray absorption spectroscopy (XAS) as well as x-ray magnetic circular dichroism (XMCD) and magnetization of hybrid pyrochlore Eu2-xFexTi2O7 were investigated, where the rare earth Eu (4f) was replaced with transition metal Fe (3d) to…
Using the break junction (BJ) technique we show that Au(RS)2 units play a significant role in thiol-terminated molecular junctions formed on gold. We have studied a range of thiol-terminated compounds, either with the sulfur atoms in direct…
We develop Dy$^{3+}$-doped yttrium complexes for use as two-color thermometry (TCT) phosphor molecular crystals in heterogeneous materials. These complexes include: Dy:Y(acac)$_3$(phen), Dy:Y(hfa)$_3$(DPEPO), Dy:Y(4-BBA)$_3$(TPPO),…