Related papers: First-principles study on segregation of ternary a…
A computational study of the epitaxial Co2MnSi(001)/MgO(001) interface relevant to tunneling magnetoresistive (TMR) devices is presented. Employing ab initio atomistic thermodynamics, we show that the Co- or MnSi-planes of bulk-terminated…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
The properties of Mo_6S_3I_6 nanowires were investigated with ab initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains with three sulfur atoms in the bridging planes between…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…
The properties of the interface in a phase-separated solution of polymers with different degrees of polymerization and Kuhn segment lengths are calculated. The starting point is the planar interface, the profile of which is calculated in…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and…
Segregation engineering has emerged as a promising pathway towards designing thermally stable nanocrystalline alloys with enhanced mechanical properties. However, the compositional and processing space for solute stabilized microstructures…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
Using plane wave {\textit{ab-initio}} and Monte Carlo techniques, the Ni/Ni$_{3}$Al interfacial energy is studied and the results from the different techniques are critically compared. Two issues deserved special attention: the dependency…
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO$_2$ interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk…
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In…
Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we…
A class of proposed coherent precipitate structures (Guinier-Preston zones) in the Al-Mg-Si alloy are investigated using first-principles density functional theory methods. The cluster expansion method is used to extract effective…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…