Related papers: First-principles study of surface structure estima…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
In our previous work, we synthesized a metal/2D material heterointerface consisting of $L1_0$-ordered iron-palladium (FePd) and graphene (Gr) called FePd(001)/Gr. This system has been explored by both experimental measurements and…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…
We investigate the structural damage of graphene underlying dielectrics (HfO2 and Al2O3) by remote plasma-enhanced atomic layer deposition (PE-ALD). Dielectric film is grown on bilayer graphene without inducing significant damage to the…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
Annealing the Ru metal that typically contains residual carbon impurities offers a facile way to grow graphene on Ru(0001) at the macroscopic scale. Two superstructures of the graphene/Ru(0001) interface with periodicities of 3.0-nm and…
Hematite ${\alpha}-Fe_{2}O_{3}(0001)$ is the most-investigated iron oxide model system in photo and electrocatalytic research. The rich chemistry of Fe and O allows for many bulk and surface transformations, but their control is…
Iron oxides are among the most abundant compounds on Earth and have consequently been studied and used extensively in industrial processes. Despite these efforts, concrete understanding of some of their surface phase structures has remained…
The interface between FePt--L1$_0$ and MgO(001) alloys has been studied using density functional calculations. Because the stacking of the face-centered tetragonal L1$_0$ phase is formed by alternating Fe and Pt planes, both the Fe- and…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(Se) with graphene(Gr), a promising duo for energy storage…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…
The atomistic structure of the graphene buffer layer on Si-terminated SiC is studied using a modified environment-dependent interatomic potential (EDIP). The investigation of equilibrium state by conjuguate gradients suffers from a complex…
The results of X-ray photoemission (XPS) and valence bands spectroscopy, optically stimulated electron emission (OSEE) measurements and density functional theory based modeling of graphene oxide (GO) placed on Cu via an electrophoretic…
The intercalation of different species in graphene-metal interfaces is widely used to stabilise the artificial phases of different materials. However, formation of the surface alloys upon the guest-metal intercalation is still an open…