arXiv subjects

Elisa Londero

Publications and source records attributed to Elisa Londero.

9 recordsLinked to original sources

arXiv2021

Vibrational modes of negatively charged silicon-vacancy centers in diamond from ab initio calculations

Silicon-vacancy (SiV) center in diamond is a photoluminescence (PL) center with a characteristic zero-phonon line energy at 1.681 eV that acts as a solid-state single photon source and, potentially, as a quantum bit. The majority of the luminescence intensity appears in the zero-phonon line; nevertheless, about 30\% of the intensity manifests in the phonon sideband. Since phonons play an essential role in the operation of this system, it is of importance to understand the vibrational properties of the SiV center in detail. To this end, we carry out density functional theory calculations of dilute SiV centers by embedding the defect in supercells of a size of a few thousand atoms. We find that there exist two well-pronounced quasi-local vibrational modes (resonances) with $A_{2u}$ and $E_u$ symmetries, corresponding to the vibration of the Si atom along and perpendicular to the defect symmetry axis, respectively. Isotopic shifts of these modes explain the isotopic shifts of prominent vibronic features in the experimental SiV PL spectrum. Moreover, calculations show that the vibrational frequency of the $A_{2u}$ mode increases by about 30\% in the excited state with respect to the ground state, while the frequency of the $E_u$ mode increases by about 5\%. These changes explain experimentally observed isotopic shifts of the zero-phonon line energy. We also emphasize possible dangers of extracting isotopic shifts of vibrational resonances from finite-size supercell calculations, and instead propose a method to do this correctly.

quant-ph↗

arXiv2021

Distributed Smart Measurement Architecture for Industrial Automation

Cyber-Physical Systems (CPSs) employed for Industrial Automation often require the adoption of a hybrid data processing approach mediating between cloud, edge, and fog computing paradigms. Nowadays, it is possible to shift data pre-processing capabilities closer to data sensing to collect environmental measurements locally on the edge or deep edge. In line with the emerging computing paradigms, this work proposes a solution that includes both software and hardware components and which simplifies the deployment of smart measurement systems. The solution stresses also the adoption of standards and open data paradigms for simplifying the integration and ensuring the interoperability of all the systems involved. The distributed smart measurement solution has been adopted in an Industry Automation use case included in the project Cyber-Physical Systems for Europe (CPS4EU). The use case attains with monitoring of an industrial trimming machine operating in the production process of a big part of a civil aircraft, where the sensing and processing capabilities of the distributed smart measurement system allow to collect different parameters of work parts to satisfy the expected quality of the production process.

cs.SE↗

arXiv2018

Strongly inhomogeneous distribution of spectral properties of silicon-vacancy color centers in nanodiamonds

The silicon-vacancy (SiV) color center in diamond is a solid-state single photon emitter and spin quantum bit suited as a component in quantum devices. Here, we show that the SiV center in nanodiamond exhibits a strongly inhomogeneous distribution with regard to the center wavelengths and linewidths of the zero-phonon-line (ZPL) emission at room temperature. We find that the SiV centers separate in two clusters: one group exhibits ZPLs with center wavelengths within a narrow range of approximatly 730 nm to 742 nm and broad linewidths between 5 nm and 17 nm, whereas the second group comprises a very broad distribution of center wavelengths between 715 nm and 835 nm, but narrow linewidths from below 1 nm up to 4 nm. Supported by ab initio Kohn-Sham density functional theory calculations we show that the ZPL shifts of the first group are consistently explained by strain in the diamond lattice. Further, we suggest, that the second group showing the strongly inhomogeneous distribution of center wavelengths might be comprised of modified SiV centers. Whereas single photon emission is demonstrated for SiV centers of both clusters, we show that emitters from different clusters show different spectroscopic features such as variations of the phonon sideband spectra and different blinking dynamics.

quant-ph↗

arXiv2017

\emph{Ab initio} theory of $\text{N}_{2}\text{V}$ defect as quantum memory in diamond

$\text{N}_{2}\text{V}$ defect in diamond is characterized by means of \emph{ab initio} methods relying on density functional theory calculated parameters of a Hubbard model Hamiltonian. It is shown that this approach appropriately describes the energy levels of correlated excited states induced by this defect. By determining its critical magneto-optical parameters, we propose to realize a long-living quantum memory by $\text{N}_{2}\text{V}$ defect in diamond.

cond-mat.mtrl-sci↗

arXiv2013

A van der Waals density functional mapping of attraction in DNA dimers

The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA coil with 10 base pairs. This parameter-free density functional theory (DFT) study illustrates the initial step in a proposed vdW-DF computational strategy for large biomolecular problems. The strategy is to first perform a survey of interaction geometries, based on the evaluation of the van der Waals (vdW) attraction, and then limit the evaluation of the remaining DFT parts (specifically the expensive study of the kinetic-energy repulsion) to the thus identified interesting geometries. Possibilities for accelerating this second step is detailed in a separate study. For the B-DNA dimer, the variation in van der Waals attraction is explored at relatively short distances (although beyond the region of density overlap) for a 360 degrees rotation. This study highlights the role of the structural motifs, like the grooves, in enhancing or reducing the vdW interaction strength. We find that to a first approximation, it is possible to compare the DNA double strand at large wall-to-wall separations to the cylindrical shape of a carbon nanotube (which is almost isotropic under rotation). We compare our first-principles results with the atom-based dispersive interaction predicted by DFT-D2 [J. Comp. Chem. 27, 1787 (2006)] and find agreement in the asymptotic region. However, we also find that the differences in the enhancement that occur at shorter distances reveal characteristic features that result from the fact that the vdW-DF method is an electron-based (as opposed to atom-based) description.

cond-mat.soft↗

arXiv2013

A Harris-type van der Waals density functional scheme

Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an inherent sparseness, that is, they are formed from components that are mutually separated by low-electron-density regions where dispersive forces contribute significantly to the cohesion and behavior. The introduction of, for example, the van der Waals density functional (vdW-DF) method [PRL 92, 246401 (2004)] has addressed part of this sparse-matter system challenge. However, while a vdW-DF study is often as computationally efficient as a study performed in the generalized gradient approximation, the scope of large-sparse-matter DFT is still limited by computer time and memory. It is costly to self-consistently determine the electron wavefunctions and hence the kinetic-energy repulsion. In this paper we propose and evaluate an adaption of the Harris scheme [PRB 31, 1770 (1985)]. This is done to speed up non-selfconsistent vdW-DF studies of molecular-system interaction energies. Also, the Harris-type analysis establishes a formal link between dispersion-interaction effects on the effective potential for electron dynamics and the impact of including selfconsistency in vdW-DF calculations [PRB 76, 125112 (2007)].

cond-mat.mtrl-sci↗

arXiv2012

Desorption of n-alkanes from graphene: a van der Waals density functional study

A recent study of temperature programmed desorption (TPD) measurements of small n-alkanes (CNH2N+2) from C(0001) deposited on Pt(111) shows a linear relationship of the desorption energy with increasing n-alkane chain length. We here present a van der Waals density functional study of the desorption barrier energy of the ten smallest n-alkanes (N = 1 to 10) from graphene. We find linear scaling with N, including a nonzero intercept with the energy axis, i.e., an offset at the extrapolation to N = 0. This calculated offset is quantitatively similar to the results of the TPD measurements. From further calculations of the polyethylene polymer we offer a suggestion for the origin of the offset.

cond-mat.mtrl-sci↗

arXiv2010

Vanadium pentoxide (V2O5): a van der Waals density functional study

The past few years has brought renewed focus on the physics behind the class of materials characterized by long-range interactions and wide regions of low electron density, sparse matter. There is now much work on developing the appropriate algorithms and codes able to correctly describe this class of materials within a parameter-free quantum physical description. In particular, van der Waals (vdW) forces play a major role in building up material cohesion in sparse matter. This work presents an application to the vanadium pentoxide (V2O5) bulk structure of two versions of the vdW-DF method, a first-principles procedure for the inclusion of vdW interactions in the context of density functional theory (DFT). In addition to showing improvement compared to traditional semilocal calculations of DFT, we discuss the choice of various exchange functionals and point out issues that may arise when treating systems with large amounts of vacuum.

cond-mat.mtrl-sci↗

arXiv2010

Role of van der Waals bonding in layered oxide: Bulk vanadium pentoxide

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density functional theory (DFT) study of a layered oxide (V2O5) bulk structure which shows charge voids in between the layers and we highlight the role of the vdW forces in building up material cohesion. The result of previous first-principles studies involving semilocal approximations to the exchange-correlation functional in DFT gave results in good agreement with experiments for the two in-plane lattice parameters of the unit cell but overestimated the parameter for the stacking direction. To recover the third parameter we include the nonlocal (dispersive) vdW interactions through the vdW-DF method [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] testing also various choices of exchange flavors. We find that the transferable first-principle vdW-DF calculations stabilizes the bulk structure. The vdW-DF method gives results in fairly good agreement with experiments for all three lattice parameters.

cond-mat.mtrl-sci↗