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Register a new userAb initio calculation of energy levels for phosphorus donors in silicon
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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 density functional theory. The wavefunction of the donor electrons ground state is found to have a form that is similar to an atomic s orbital, with an effective Bohr radius of 1.8 nm. The corresponding binding energy of this state is found to be 41 meV, which is in good agreement with the currently accepted value of 45.59 meV. We also calculate the energies of the excited 1s(T) and 1s(E) states, finding them to be 32 and 31 meV respectively. These results constitute the first ab initio confirmation of the s manifold energy levels for phosphorus donors in silicon.
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The hyperfine interaction of phosphorus donors in fully strained Si thin films grown on virtual Si$_{1-x}$Ge$_x$ substrates with $xleq 0.3$ is determined via electrically detected magnetic resonance. For highly strained epilayers, hyperfine interactions as low as 0.8 mT are observed, significantly below the limit predicted by valley repopulation. Within a Greens function approach, density functional theory (DFT) shows that the additional reduction is caused by the volume increase of the unit cell and a local relaxation of the Si ligands of the P donor.
The electrical detection of spin echoes via echo tomography is used to observe decoherence processes associated with the electrical readout of the spin state of phosphorus donor electrons in silicon near a SiO$_2$ interface. Using the Carr-Purcell pulse sequence, an echo decay with a time constant of $1.7pm0.2 rm{mu s}$ is observed, in good agreement with theoretical modeling of the interaction between donors and paramagnetic interface states. Electrical spin echo tomography thus can be used to study the spin dynamics in realistic spin qubit devices for quantum information processing.
The ability to use photonic quasiparticles to control electromagnetic energy far below the diffraction limit is a defining paradigm in nanophotonics. An important recent development in this field is the measurement and manipulation of extremely confined phonon-polariton modes in polar dielectrics such as silicon carbide and hexagonal boron nitride, which pave the way for nanophotonics and extreme light-matter interactions in the mid-IR to THz frequency range. To further advance this promising field, it is of great interest to predict the optical response of recently discovered and yet-to-be-synthesized polaritonic materials alike. Here we develop a unified framework based on quantum linear response theory to calculate the spatially non-local dielectric function of a polar lattice in arbitrary dimensions. In the case of a three-dimensional bulk material, the spatially local limit of our calculation reproduces standard results for the dielectric response of a polar lattice. Using this framework, we provide ab initio calculations of the dielectric permittivity of important bulk polar dielectrics such as silicon carbide and hexagonal boron nitride in good agreement with experiments. From the ab initio theory, we are able to develop a microscopic understanding of which phonon modes contribute to each component of the dielectric function, as well as predict features in the dielectric function that are a result of weak TO phonons. This formalism also identifies regime(s) where quantum nonlocal effects may correct the phonon polariton dispersion, extremely relevant in recent atomic-scale experiments which confine electromagnetic fields to the scale of 1~nm. Finally, our work points the way towards first principles descriptions of the effect of interface phonons, phonon strong coupling, and chiral phonons on the properties of phonon polaritons.
We present a two-step method specifically tailored for band structure calculation of the small-angle moir{e}-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field calculation for ground state is performed with $O(N)$ Krylov subspace method implemented in OpenMX. Secondly, the crystal momentum dependent Bloch Hamiltonian and overlap matrix are constructed from the results obtained in the first step and only a small number of eigenvalues near the Fermi energy are solved with shift-invert and Lanczos techniques. By systematically tuning two key parameters, the cutoff radius for electron hopping interaction and the dimension of Krylov subspace, we obtained the band structures for both rigid and corrugated twisted bilayer graphene structures at the first magic angle ($theta=1.08^circ$) and other three larger ones with satisfied accuracy on affordable costs. The band structures are in good agreement with those from tight binding models, continuum models, plane-wave pseudo-potential based $ab~initio$ calculations, and the experimental observations. This efficient two-step method is to play a crucial role in other twisted two-dimensional materials, where the band structures are much more complex than graphene and the effective model is hard to be constructed.
We present {it ab-initio} time-dependent density-functional theory calculation results for low-energy collective electron excitations in $textrm{MgB}_2$. The existence of a long-lived collective excitation corresponding to coherent charge density fluctuations between the boron $sigma$- and $pi$- bands ($sigmapi$ mode) is demonstrated. This mode has a sine-like oscillating dispersion for energies below 0.5 eV. At even lower energy we find another collective mode ($sigmasigma$ mode). We show the strong impact of local-field effects on dielectric functions in MgB$_2$. These effects account for the long q-range behavior of the modes. We discuss the physics that these collective excitations bring to the energy region typical for lattice vibrations.
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