arXiv subjects

Michel Bockstedte

Publications and source records attributed to Michel Bockstedte.

At least 19 recordsLinked to original sources

arXiv2026

Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices

We propose three transition-metal adatom systems on SiC surfaces as a versatile platform to realize massless Dirac fermions and flat bands with strong electronic correlations. Using density functional theory combined with the constrained random phase approximation and dynamical mean-field theory, we investigate the electronic properties of Ti, V, and Cr adatoms. The triangular surface lattices exhibit narrow bandwidths and effective two-band Hubbard models near the Fermi level, originating from partially filled adatom d orbitals. For the undoped systems our calculations reveal two distinct Mott insulating ground states. While the V lattice is a paramagnetic textbook case with large local moments, the Cr lattice, in contrast, is on the edge of a phase transition toward a flat-band Fermi liquid. The Ti lattice realizes a heavy Dirac semimetal at zero doping.

cond-mat.str-el↗

arXiv2026

Strain-induced modification of spin-optical dynamics in silicon vacancy centers for integrated quantum technologies

Silicon vacancy (VSi) centers in 4H silicon carbide have emerged as a highly promising platform for semiconductor-based quantum technologies, combining excellent spin and optical properties with an industrial-grade, CMOS-compatible material. As these defects are increasingly integrated into practical quantum devices, they inevitably encounter lattice strain. However, while the impact of strain is well documented for other solid-state defects like NV centers in diamond, its specific influence on key VSi spin dynamics such as initialization fidelity and state lifetimes remain largely unexplored. In this work, we address this critical gap by designing fully optical pulse sequences and incorporating the effective spin-3/2 strain Hamiltonian into our analysis. This combined approach allows us to isolate both axial and transverse strain contributions and systematically characterize their effect on the metastable state transition rates. Specifically, we reveal that strain significantly reduces the transition rates from the energetically lowest metastable state to the ground state quartet, leading to decreased photon emission. Supported by first-principles calculations, our findings provide a deeper understanding of VSi spin-strain dynamics, yielding crucial insights for the robust deployment of these centers in realistic, strain-prone environments.

quant-ph↗

arXiv2024

Single V2 defect in 4H Silicon Carbide Schottky diode at low temperature

Nanoelectrical and photonic integration of quantum optical components is crucial for scalable solid-state quantum technologies. Silicon carbide stands out as a material with mature quantum defects and a wide variety of applications in semiconductor industry. Here, we study the behaviour of single silicon vacancy (V2) colour centres in a metal-semiconductor (Au/Ti/4H-SiC) epitaxial wafer device, operating in a Schottky diode configuration. We explore the depletion of free carriers in the vicinity of the defect, as well as electrical tuning of the defect optical transition lines. By detecting single charge traps, we investigate their impact on V2 optical line width. Additionally, we investigate the charge-photon-dynamics of the V2 centre and find its dominating photon-ionisation processes characteristic rate and wavelength dependence. Finally, we probe the spin coherence properties of the V2 system in the junction and demonstrate several key protocols for quantum network applications. Our work shows the first demonstration of low temperature integration of a Schottky device with optical microstructures for quantum applications and paves the way towards fundamentally scalable and reproducible optical spin defect centres in solids.

quant-ph↗

arXiv2024

Time-Gated Optical Spectroscopy of Field-Effect Stimulated Recombination via Interfacial Point Defects in Fully-Processed Silicon Carbide Power MOSFETs

Fully-processed SiC power metal-oxide-semiconductor field-effect transistors (MOSFETs) emit light during switching of the gate terminal, while both drain and source terminals are grounded. The emitted photons are caused by defect-assisted recombination of electrons and holes at the 4H-SiC/SiO$_2$ interface and can be detected through the SiC substrate. Here, we present time-gated spectroscopic characterization of these interfacial point defects. Unlike in previous studies, the devices were opened in such a way that the drain-contact remained electrically active. A separate examination of the photons emitted at the rising and falling transitions of the gate-source voltage enabled the extraction of two different spectral components. One of these components consists of a single transition with phonon replicas of a local vibrational mode (LVM) with an astonishingly high energy of 220 meV $\unicode{x2013}$ well above the highest phonon modes in 4H-SiC and SiO$_2$ of 120 meV and 137 meV, respectively. Based on a quantum mechanical model, we successfully fitted its emission spectrum and assigned it to donor-acceptor pair recombination involving a carbon cluster-like defect. Other transitions were assigned to EH$_{6/7}$-assisted, EK$_2$-D, and nitrogen-aluminum donor-acceptor pair recombination. Due to the relevance of these defects in the operation of SiC MOSFETs, these novel insights will contribute to improved reliability and performance of these devices.

physics.app-ph↗

arXiv2024

On the experimental properties of the TS defect in 4H-SiC

When annealing a 4H silicon carbide (SiC) crystal, a sequence of optically active defect centers occurs among which the TS center is a prominent example. Here, we present low-temperature photoluminescence analyses on the single defect level. They reveal that the three occurring spectral signatures TS1, TS2 and TS3 originate from one single defect. Their polarization dependences expose three different crystallographic orientations in the basal plane, which relate to the projections of the nearest neighbor directions. Accordingly, we find a three-fold level-splitting in ensemble studies, when applying mechanical strain. This dependency is quantitatively calibrated. A complementary electrical measurement, deep level transient spectroscopy, reveals a charge transition level of the TS defect at 0.6 eV above the valence band. For a future identification, this accurate characterization of its optical and electronic properties along with their response to mechanical strain is a milestone.

physics.app-ph↗

arXiv2022

Spin-phonon interaction and short range order in $\mathrm{Mn_3Si_{2}Te_6}$

The vibrational properties of ferrimagnetic $\mathrm{Mn_3Si_{2}Te_6}$ single crystals are investigated using Raman spectroscopy and density functional theory calculations. Eighteen Raman-active modes are identified, fourteen of which are assigned according to with the trigonal symmetry. Four additional peaks, obeying the $A_{1g}$ selection rules, are attributed to the overtones. The unconventional temperature evolution of the $A_{1g}^5$ mode self-energy suggests a competition between different short-range magnetic correlations that significantly impact the spin-phonon interaction in $\mathrm{Mn_3Si_{2}Te_6}$. The research provides a comprehensive insight to the lattice properties, studies their temperature dependence and shows the arguments for existence of competing short-range magnetic phases in $\mathrm{Mn_3Si_{2}Te_6}$.

cond-mat.mtrl-sci↗

arXiv2019

Impact of electron solvation on ice structures at the molecular scale

We determine the impact of electron solvation on D$_2$O structures adsorbed on Cu(111) with low temperature scanning tunneling microscopy, two-photon photoemission, and ab initio theory. UV photons generating solvated electrons lead not only to transient, but also to permanent structural changes through the rearrangement of individual molecules. The persistent changes occur near sites with a high density of dangling OH groups that facilitate electron solvation. We conclude that energy dissipation during solvation triggers permanent molecular rearrangement via vibrational excitation.

cond-mat.mtrl-sci↗

arXiv2019

Electrical charge state manipulation of single silicon vacancies in a silicon carbide quantum optoelectronic device

Colour centres with long-lived spins are established platforms for quantum sensing and quantum information applications. Colour centres exist in different charge states, each of them with distinct optical and spin properties. Application to quantum technology requires the capability to access and stabilize charge states for each specific task. Here, we investigate charge state manipulation of individual silicon vacancies in silicon carbide, a system which has recently shown a unique combination of long spin coherence time and ultrastable spin-selective optical transitions. In particular, we demonstrate charge state switching through the bias applied to the colour centre in an integrated silicon carbide opto-electronic device. We show that the electronic environment defined by the doping profile and the distribution of other defects in the device plays a key role for charge state control. Our experimental results and numerical modeling evidence that control of these complex interactions can, under certain conditions, enhance the photon emission rate. These findings open the way for deterministic control over the charge state of spin-active colour centres for quantum technology and provide novel techniques for monitoring doping profiles and voltage sensing in microscopic devices.

cond-mat.mes-hall↗

arXiv2015

Vibrationally dependent electron-electron interactions in resonant electron transport through single-molecule junctions

We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the molecular bridge. In the presence of multiple electronic states, this requires to extend the commonly used model and include vibrationally dependent electron-electron interaction. We use Born-Markov master equation methods and consider selected models to exemplify the effect of the additional interaction on the transport characteristics of a single-molecule junction. In particular, we show that it has a significant influence on local cooling and heating mechanisms, may result in negative differential resistance, and cause pronounced asymmetries in the conductance map of a single-molecule junction.

cond-mat.mes-hall↗

arXiv2010

Electron spectrum of epitaxial graphene monolayers

Epitaxial graphene on SiC possesses, quite remarkably, an electron spectrum similar to that of freestanding samples. Yet, the coupling to the substrate, albeit small, affects the quasiparticle properties. Combining \emph{ab initio} calculations with symmetry analysis, we derive a modified Dirac-Weyl Hamiltonian for graphene epilayers. While for the epilayer on the C-face the Dirac cone remains almost intact, for epilayers on the Si-face the band splitting is about 30\,meV. At certain energies, the Dirac bands are significantly distorted by the resonant interaction with interface states, which should lead to mobility suppression, especially on the Si-face.

cond-mat.mtrl-sci↗

arXiv2010

Many body effects in the excitation spectrum of a defect in SiC

We show that electron correlations control the photophysics of defects in SiC through both renormalization of the quasiparticle bandstructure and exciton effects. We consider the carbon vacancy, which is a well-identified defect with two possible excitation channels that involve conduction and valence band states. Corrections to the Kohn-Sham ionization levels are found to strongly depend on the occupation of the defect state. Excitonic effects introduce a red shift of 0.23 eV. The analysis unambigiously re-assigns excitation mechanism at the thresholds in photo-induced paramagnetic resonance measurements [J. Dashdorj \emph{et al.}, J. Appl. Phys. \textbf{104}, 113707 (2008)].

cond-mat.mtrl-sci↗

arXiv2006

Thermally stable carbon-related centers in 6H-SiC: photoluminescence spectra and microscopic models

Recent ab initio calculations [Mattausch et al., Phys. Rev. B 70, 235211 (2004)] of carbon clusters in SiC reveal a possible connection between the tricarbon antisite (C_3)_Si and the U photoluminescence center in 6H-SiC [Evans et al., Phys. Rev. B 66, 35204 (2002)]. Yet, some of the predicted vibrational modes were not observed experimentally. Here we report experiments which indeed confirm the existence of a low-energy mode for the U-center (as well as for the HT3- and HT4-centers with spectral details similar to the U-center). We calculated the isotope splitting for the (C_3)_Si-defect and found near-perfect agreement with our data. In addition, we discuss the carbon di-interstitial (C_2)_Hex as a model for the Z- and HT5-centers. The isotope splitting is also well reproduced, but the absolute values of the local mode energies show a discrepancy of about 10 meV.

cond-mat.mtrl-sci↗

arXiv2004

Structure and vibrational spectra of carbon clusters in SiC

The electronic, structural and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C and 4H-SiC. The defects possess sizable dissociation energies and may be formed via condensation of carbon interstitials, e.g. generated in the course of ion implantation. All considered defect complexes possess localized vibrational modes (LVM's) well above the SiC bulk phonon spectrum. In particular, the compact antisite clusters exhibit high-frequency LVM's up to 250meV. The isotope shifts resulting from a_{13}C enrichment are analyzed. In the light of these results, the photoluminescence centers D_{II} and P-U are discussed. The dicarbon antisite is identified as a plausible key ingredient of the D_{II}-center, whereas the carbon split-interstitial is a likely origin of the P-T centers. The comparison of the calculated and observed high-frequency modes suggests that the U-center is also a carbon-antisite based defect.

cond-mat.mtrl-sci↗

arXiv2004

Carbon antisite clusters in SiC: a possible pathway to the D_{II} center

The photoluminescence center D_{II} is a persistent intrinsic defect which is common in all SiC polytypes. Its fingerprints are the characteristic phonon replicas in luminescence spectra. We perform ab-initio calculations of vibrational spectra for various defect complexes and find that carbon antisite clusters exhibit vibrational modes in the frequency range of the D_{II} spectrum. The clusters possess very high binding energies which guarantee their thermal stability--a known feature of the D_{II} center. The di-carbon antisite (C_{2})_{Si} (two carbon atoms sharing a silicon site) is an important building block of these clusters.

cond-mat.mtrl-sci↗

arXiv2003

Annealing mechanisms of intrinsic defects in 3C-SiC: a theoretical study

The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g. surfaces or dislocations) as well as the formation of interstitial-clusters are considered. The calculated migration and reaction barriers suggest a hierarchical ordering of competing annealing mechanisms. The higher mobility of carbon and silicon interstitials as compared to the vacancies drives the annealing mechanims at lower temperatures including the vacancy-interstitial recombination and the formation of interstitial carbon clusters. These clusters act as a source for carbon interstials at elevated temperatures. In p-type material we discuss the transformation of the silicon vacancy into the more stable vacancy-antisite complex as an annealing mechanism, which is activated before the vacancy migration. Recent annealing studies of vacancy-related centers in irradiated 3C- and 4H-SiC and semi-insulating 4H-SiC are interpreted in terms of the proposed hierarchy of annealing mechanisms.

cond-mat.mtrl-sci↗

arXiv2003

Ab initio study of the migration of intrinsic defects in 3C-SiC

The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon interstitials, namely the tetrahedrally carbon-coordinated interstitial and the <110>-oriented split-interstitial, are found to be by far more mobile than the vacancies. The metastability of the silicon vacancy, which transforms into a vacancy-antisite complex in p-type and compensated material, kinetically suppresses its contribution to diffusion processes. The role of interstitials and vacancies in the self-diffusion is analyzed. Consequences for the dopant diffusion are qualitatively discussed. Our analysis emphasizes the relevance of mechanisms based on silicon and carbon interstitials.

cond-mat.mtrl-sci↗

arXiv1997

Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation

In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and limitations of this approximation regarding a comparison of the local density approximation (LDA) and generalized gradient approximations (GGA), which we find to describe core-valence exchange-correlation markedly different. (1) Evaluating the binding properties of a number of typical solids we demonstrate that the pseudopotential approach and namely the linearization of core-valence exchange-correlation are both accurate and limited in the same way in GGA as in LDA. (2) Examining the practice to carry out GGA calculations using pseudopotentials derived within LDA we show that the ensuing results differ significantly from those obtained using pseudopotentials derived within GGA. As principal source of these differences we identify the distinct behavior of core-valence exchange-correlation in LDA and GGA which, accordingly, contributes substantially to the GGA induced changes of calculated binding properties.

cond-mat.mtrl-sci↗

arXiv1997

Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics

The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set. For exchange and correlation both the local density and generalized gradient approximations are implemented. The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers.

cond-mat↗