Related papers: Large-scale atomistic density functional theory ca…
We present a complete theoretical treatment of Stark effects in doped silicon, whose predictions are supported by experimental measurements. A multi-valley effective mass theory, dealing non-perturbatively with valley-orbit interactions…
Using a density functional method, we investigate the properties of liquid 4He droplets doped with atoms (Ne and Xe) and molecules (SF_6 and HCN). We consider the case of droplets having a quantized vortex pinned to the dopant. A liquid…
We present data on the electrical transport properties of highly-doped silicon-on-insulator quantum dots under the effect of pulsed magnetic fields up to 48 T. At low field intensities, B<7 T, we observe a strong modification of the…
Dopants in silicon have been studied for many decades using optical and electron spin resonance (ESR) spectroscopy. Recently, new features have been observed in the spectra of dopants in isotopically enriched 28Si since the reduced…
The precise positioning of dopant atoms within bulk crystal lattices could enable novel applications in areas including solid-state sensing and quantum computation. Established scanning probe techniques are capable tools for the…
The luminescence of fifteen representative Eu$^{2+}$-doped phosphors used for white-LED and scintillation applications is studied through a Constrained Density Functional Theory. Transition energies and Stokes shift are deduced from…
We report density functional calculations based on local density approximation (LDA) of the properties of doped barium bismuthates. Using linear-response approach developed in the framework of the linear muffin-tin-orbital method the phonon…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
Advanced hydrogen lithography techniques and low-temperature epitaxial overgrowth enable patterning of highly phosphorus-doped silicon (Si:P) monolayers (ML) with atomic precision. This approach to device fabrication has made Si:P monolayer…
We present a study of the lattice dynamical properties of superconducting SrPt$_3$P ($T_c = 8.4$ K) via high-resolution inelastic x-ray scattering (IXS) and ab initio calculations. Density functional perturbation theory including spin-orbit…
Hyperdoping, overcoming the solubility limit of dopants in a crystalline semiconductor, is a fertile method for the enhancement of the electrical, structural and optical devices' performances and for the exploration of exotic phases such as…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modelling of electronic devices on the nanoscale. In this paper we calculate these energy levels from first principles using…
The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…
Using first principle calculations, we examine the sequence of phases in electron doped dichalcogenides, such as recently realized in field-gated MoS$_2$. Upon increasing the electron doping level, we observe a succession of semiconducting,…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…