Related papers: Controlling the TiN electrode work function at the…
We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
The lattice strain induced by metallic electrodes can impair the functionality of advanced quantum devices operating with electron or hole spins. Here we investigate the deformation induced by CMOS-manufactured titanium nitride electrodes…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Important recent advances in transmission electron microscopy instrumentation and capabilities have made it indispensable for atomic-scale materials characterization. At the same time, the availability of two-dimensional materials has…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
Modern nanotechnology allows producing, depending on application, various quantum nanostructures with the desired properties. These properties are strongly influenced by the confinement potential which can be modified, e.g., by electrical…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
By combining first principles theoretical calculations and experimental optical and structural characterization such as spectroscopic ellipsometry, X-ray spectroscopy, and electron microscopy, we study the dielectric permittivity and…
Nucleation is very common physical phenomena that occur at the microscopic scale. However, due to the presence of nucleation barriers, the time scale of nucleation is usually much longer than that of microscopic particle dynamics. These…
In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of destructive QI effects. In order to interpret…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies…
Understanding how properties of materials change due to nuclear transmutations is a major challenge for the design of structural components for a fusion power plant. In this study, by combining a first-principles matrix Hamiltonian approach…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
In this article we propose a set of simple principles to guide empirical practice in synthetic control studies. The proposed principles follow from formal properties of synthetic control estimators, and pertain to the nature, implications,…