Related papers: First-principles study on field evaporation for si…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
As a contribution to quantum optics in the vicinity of surfaces we study the single atom spontaneous emission in a linear chain of two-level atoms. The electromagnetic field is thereby treated with the help of integro-differential equations…
We have investigated field evaporation of grounded arsenic (As) doped silicon (Si) clusters consist of 52 atoms with density functional theory to mimic Si nano structures of hundreds of nanometers long standing on a substrate. Six cluster…
We investigate the low-field relaxation of nuclear hyperpolarization in undoped and highly doped silicon microparticles at room temperature following removal from high field. For nominally undoped particles, two relaxation time scales are…
Silicon processing techniques such as atomic precision advanced manufacturing (APAM) and epitaxial growth require surface preparations that activate oxide desorption (typically >1000 $^{\circ}$C) and promote surface reconstruction toward…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…
We report a novel atom extraction mechanism from the native substrate by means of a scanning tunneling microscope tip-crash on a Ag(111) surface at 5 K. Individual atoms are scattered on the surface when a silver coated tip is dipped into…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…
Neutral atoms can be trapped and manipulated with surface mounted microscopic current carrying and charged structures. We present a lithographic fabrication process for such atom chips based on evaporated metal films. The size limit of this…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
The scattering of atoms and rotons at the free surface of superfluid 4He is studied in the framework of linearised time dependent mean field theory. The phenomenological Orsay-Trento density functional is used to solve numerically the…
Atom probe tomography data is composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local energetic or chemical…
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel…
Stepped well-ordered semiconductor surfaces are important as nanotemplates for the fabrication of one-dimensional nanostructures which are candidates of intriguing electronic properties. Therefore a detailed understanding of the underlying…
The scattering potential of the defects on Ge(001) surfaces is investigated by first-principles methods. The standing wave in the spatial map of the local density of states obtained by wave function matching is compared to the image of the…
The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…
In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…
Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…