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Strain is prominent in fabricated samples of two-dimensional semiconductors and it also serves as an exploitable tool for engineering their properties. However, quantifying strain and characterizing its spatially inhomogeneous distribution…
Experimental investigation as well as theoretical calculations, of the Fe-partial phonon density-of-states (DOS) for nominally Fe_52.5Cr_47.5 alloy having (a) alpha- and (b) sigma-phase structure were carried out. The former at sector 3-ID…
Bright dipolar excitons, which contain electrical dipoles and have high oscillator strength, are an ideal platform for studying correlated quantum phenomena. They usually rely on carrier tunneling between two quantum wells or two layers to…
We study the dependence of the heat transfer and the van der Waals friction between two semi-infinite solids on the dielectric properties of the bodies. We show that the heat transfer and van der Waals friction at short separation between…
We find that transparent conducting oxides (TCOs) exhibit oscillatory (sign-reversing) dynamics on a few optical cycle timescale under extreme electron temperatures. We demonstrate a mechanism for such transient dynamics and present an…
Inspired by recent visible pump - infrared probe spectra reported for molecular catalysts adsorbed to quantum dots, we introduce a theory of non-equilibrium vibronic Fano resonances arising from the interference of quantum dot excited-state…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
In this work we demonstrate vibrational spectroscopy of polyatomic ions that are trapped and sympathetically cooled by laser-cooled atomic ions. We use the protonated dipeptide tryptophane-alanine (HTyrAla+) as a model system, cooled by…
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a…
A robust variational approach is used to investigate the sensitivity of the rotation-vibration spectrum of phosphine (PH$_3$) to a possible cosmological variation of the proton-to-electron mass ratio, $\mu$. Whilst the majority of computed…
A comprehensive study of the vibrational properties of photochromic yttrium oxyhydride (YHO) and oxydeuteride (YDO) thin films is presented. These films are deposited using reactive magnetron sputtering, followed by post-oxidation. Our…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
Excitons in twisted bilayers of transition metal dichalcogenides have strongly modified dispersion relations due to the formation of periodic moir\'e potentials. The strong coupling to a light field in an optical cavity leads to the…
We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.…
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…
Twisted stacked few layer black phosphorus heterostructures were successfully fabricated in this work. Abnormal blue shifts in their Ag1 and Ag2 Raman peaks and unique optical reflections were observed in these samples. The phonon behavior…
Carbon mitigation is one challenging issue that the world is facing. To tackle deleterious impacts of CO2, processes emerged, including chemisorption from amine based solvents, and more recently physisorption in porous solids. While CO2…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
Spatial interferometry, based on the measurement of total absorbed power, can be used to determine the state of coherence of the electromagnetic field to which any energy-absorbing structure is sensitive. The measured coherence tensor can…