相关论文: Induced Work Function Changes at Mg-doped MgO/Ag(0…
We present a method for calculating the spectrum of periodic solids within reduced density matrix functional theory. This method is validated by a detailed comparison of the angular momentum projected spectral density with that of well…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Determining the (bare) electron mass $m_0$ in crystals is often hindered by many-body effects since Fermi-liquid physics renormalises the band mass, making the observed effective mass $m^*$ depend on density. Here, we use a one-dimensional…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) quantitatively.…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Understanding and manipulating properties emerging at a surface or an interface require a thorough knowledge of structure-property relationships. We report a study of a prototype oxide system, La2/3Sr1/3MnO3 grown on SrTiO3(001), by…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
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…
We investigated the influence of thickness reduction on the transport properties of graphite microflakes. Using oxygen plasma etching we decreased the thickness of highly oriented pyrolytic graphite (HOPG) microflakes from $\sim 100$~nm to…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Fundamental interest for 2D electron gas (2DEG) systems has been recently renewed with the advent of 2D materials and their potential high-impact applications in optoelectronics. Here, we investigate a 2DEG created by the electron transfer…
The perpendicular magnetic anisotropy at the Co/oxide interface in Pt/Co/MOx (MOx = MgOx, AlOx, TbOx) was modified by an electric field using a 10 nm-thick ZrO2 as a solid electrolyte. The large voltage-driven modification of interfacial…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
Heterostructures increasingly attracted attention over the past several years to enable various optoelectronic and photonic applications. In this work, atomically thin interfaces of Ir/Al2O3 heterostructures compatible with…
Ultrasound transducers made from rigid piezoceramics are difficult to adapt for wearable or conformal applications. Piezopolymer-based transducers offer a practical alternative; however, most existing studies focus on piezoelectric…
Controlled defect creation is a prerequisite for the detailed study of disorder effects in materials. Here, we irradiate a graphene/Ir(111)-interface with low-energy Ar+ to study the induced structural changes. Combining computer…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
The first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL06 code has been applied to explore effect of pressure on the Compton profiles and…