arXiv subjects

Henrique Miranda

Publications and source records attributed to Henrique Miranda.

15 recordsLinked to original sources

arXiv2026

Nebular continuum in high-redshift galaxies with JWST

Studying the relevance of accounting for both stellar and nebular continuum emission when performing optical spectral fitting has been mainly limited to galaxies in the local Universe. The high-quality spectroscopy provided by JWST is now opening the possibility of carrying out these studies in the younger Universe. We aim to estimate the nebular continuum contribution (X$_{\text{neb}}$) of high-redshift star-forming (SF) galaxies, explore its relation to common tracers and galaxy properties, and test the previously established threshold for significant nebular contribution (X$_{\text{neb}}$ $=$ 8%). We select a sample of 54 SF galaxies from the DAWN JWST Archive meeting quality criteria required for spectral fitting with the population synthesis code FADO. The selected galaxies cover the 1.7 $<$ $z$ $<$ 3.9 range and we fit their rest-frame optical spectra to estimate the stellar and nebular continuum emission, plus the physical and evolutionary properties. We show that the H$\alpha$ and H$\beta$ equivalent widths remain suitable tracers of X$_{\text{neb}}$ at high redshift. We also confirm the X$_{\text{neb}}$ $=$ 8% threshold, above which neglecting the nebular continuum can significantly bias spectral modelling. Galaxies above this threshold are generally less massive, younger, exhibit higher SF activity and lower dust extinction relative to those below it. Moreover, these galaxies are light and mass dominated by stellar populations younger than 20 Myr, although their mass contribution is likely overestimated due to the outshining effect. Considering the growing amount of galaxy spectroscopic data at Cosmic Noon from JWST and future facilities, such as MOONS, this work reveals the importance of properly accounting for both stellar and nebular continuum emission when performing optical spectral fitting to obtain reliable stellar population and physical properties estimates.

astro-ph.GA↗

arXiv2026

Rotational Phonons Drive Low-Energy Kinks in Cuprate Superconductors

Angle-resolved photoemission spectroscopy (ARPES) reveals ubiquitous quasiparticle ``kinks'' near $\sim$70 meV and $\sim$40 meV across cuprate superconductors, often accompanied by peak--dip--hump (PDH) structures. These features point to strong coupling between electrons and low-energy bosonic excitations, but the microscopic origin has remained elusive due to the limitations of conventional density-functional theory (DFT) and the high cost of beyond-DFT methods. Here, we systematically study the electron--phonon coupling (EPC) in hole-doped infinite-layer CaCuO$_2$ using the Strongly Constrained and Appropriately Normed (SCAN) density functional, explicitly including magnetic effects. We find a substantial EPC strength $\lambda$ of $\sim$0.5 in the magnetic phase, producing kinks and PDH structures in the 40-80~meV window in excellent agreement with experiments. The dominant contribution arises from rotational oxygen phonons, while breathing modes contribute little. Our results establish strong EPC in cuprates, highlight the key role of rotational phonons, and provide a framework for understanding spectral anomalies in cuprates and beyond.

cond-mat.str-el↗

arXiv2025

Ab initio calculations of the thermoelectric figure of merit, within the relaxation time approximation

In this paper, we propose a computational framework, based on the VASP and phono3py computer codes, to obtain the thermoelectric figure of merit from the electron-phonon and phonon-phonon interactions using finite displacements in supercells. Several numerical techniques are developed for efficiency. The method is applied to several thermoelectric materials. We found different behaviors for the lifetimes of the electrons in PbTe, PbSe, and in compounds of the half-Heusler and magnesium silicide family. This is traced back to the different frequencies of the phonons involved in the scattering around the Fermi level. They have a lower frequency in PbTe and PbSe. The magnitude of the thermoelectric figures of merit we computed compare well with experiments, but the agreement is far from perfect. The role of the defects, not explicitly considered in our calculations, but abundant in thermoelectric materials, is discussed as a possible explanation. It is also shown that the choice of the exchange-correlation functional can strongly impact the results.

cond-mat.mtrl-sci↗

arXiv2025

Through the fog: a complementary optical galaxy classification scheme for 'intermediate' redshifts

Understanding galaxy classification depends on our interpretation of their spectra. To date, the hydrogen Balmer lines remain the most consistent way to classify galaxies, but at 'intermediate' redshifts ($1.5 < z < 2.5$), galaxies are hard to parse in the BPT diagram (and its siblings) because the crucial H$\alpha$ emission line is out of range of ground-based optical spectographs. In this work, we re-explore a known diagram, which we call the OB-I diagram, that compares the equivalent width of H$\beta$ with the emission line ratio of [OIII]$\lambda$5007/H$\beta$, and breathe new life into it, as it has the potential to 'illuminate the fog' that permeates galaxy classification in the restframe optical spectra. Using data from SDSS, LEGA-C, VANDELS, JADES, 3D-HST and MOSDEF, we explore galaxy classification in the OB-I diagram at a wide range of redshifts ($0 < z < 2.7$). We find that, at $z < 0.4$, the OB-I diagram clearly separates galaxies between two distinct types, which we divide with an empirical fit: one dominated by AGN and a second made up of a mixed population of SF galaxies and AGN activity. This mixed population can be partially separated from a pure SF population, with a simple semi-empirical fit derived from a comparison with theoretical models and the BPT diagrams. At higher redshifts, we find that the majority of AGNs identified by other classification schemes are correctly recovered by the OB-I diagram, potentially making this diagram resistant to the 'cosmic shift' that plagues most optical classification schemes. Overall, the OB-I diagram, which only requires two emission lines to be implemented, is a useful tool at separating galaxies that possess a dominating AGN component in their emission from others, from the Local Universe ($z < 0.1$) to the Cosmic Noon ($z \sim 2$), without any need for significant adjustments in our empirical fit.

astro-ph.GA↗

arXiv2025

Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate

Intriguing analogies between the nickelates and the cuprates provide a promising avenue for unraveling the microscopic mechanisms underlying high-$T_c$ superconductivity. While electron correlation effects in the nickelates have been extensively studied, the role of electron-phonon coupling (EPC) remains highly controversial. Here, by taking pristine LaNiO$_2$ as an exemplar nickelate, we present an in-depth study of EPC for both the non-magnetic (NM) and the $C$-type antiferromagnetic ($C$-AFM) phase using advanced density functional theory methods without invoking $U$ or other free parameters. The weak EPC strength $\lambda$ in the NM phase is found to be greatly enhanced ($\sim$4$\times$) due to the presence of magnetism in the $C$-AFM phase. This enhancement arises from strong interactions between the flat bands associated with the Ni-3$d_{z^2}$ orbitals and the low-frequency phonon modes driven by the vibrations of Ni and La atoms. The resulting phonon softening is shown to yield a distinctive kink in the electronic structure around 15 meV, which would provide an experimentally testable signature of our predictions. Our study highlights the critical role of local magnetic moments and interply EPC in the nickelate.

cond-mat.str-el↗

arXiv2025

Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe finite-size errors in feasible simulation cells. We present a hybrid approach combining EOM-CCSD with the computationally efficient $GW$ approximation to estimate thermodynamic limit band gaps for several insulators and semiconductors. Our method substantially reduces required cell sizes while maintaining accuracy. Comparisons with experimental gaps and self-consistent $GW$ calculations reveal that deviations in EOM-CCSD predictions correlate with reduced single excitation character of the excited many-electron states. Our work not only provides a computationally tractable approach to EOM-CC calculations in solids but also reveals fundamental insights into the role of single excitations in electronic-structure theory.

cond-mat.mtrl-sci↗

arXiv2025

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation

Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio Simulation Package (VASP) compute the electrostatic potential under 3D periodic boundary conditions, necessitating charge neutrality. In this work, we implement 0D and 2D periodic boundary conditions to facilitate DFT calculations of charged molecules and surfaces respectively. We implement these boundary conditions using the Coulomb kernel truncation method. Our implementation computes the potential under 0D and 2D boundary conditions by selectively subtracting unwanted long-range interactions in the potential computed under 3D boundary conditions. By combining the Coulomb kernel truncation method with a computationally efficient padding approach, we remove nonphysical potentials from vacuum in 0D and 2D systems. To illustrate the computational efficiency of our method, we perform large supercell calculations of the formation energy of a charged chlorine defect on a sodium chloride (001) surface and perform long time-scale molecular dynamics simulations on a stepped gold (211) | water electrode-electrolyte interface.

cond-mat.mtrl-sci↗

arXiv2024

Importance of modelling the nebular continuum in galaxy spectra

The neglect of modelling both stellar and nebular emission significantly affects the derived physical properties of galaxies, particularly those with high star formation rates. While this issue has been studied, it has not been established a clear threshold for a significant impact on the estimated physical properties of galaxies due to accounting for both stellar and nebular emission. We analyse galaxies from SDSS-DR7 across a wide range of star-forming activity levels, comparing the results obtained from two spectral fitting tools: FADO (which considers both stellar and nebular continuum) and STARLIGHT (only considers the stellar continuum). A strong linear correlation is found between the rest-frame H$\alpha$ and H$\beta$ equivalent widths (EWs) and the optical nebular contribution, identifying these as reliable tracers. The results show that when the nebular contribution exceeds 8% (corresponding to EW(H$\alpha$)$\simeq$500 \r{A} and EW(H$\beta$)$\simeq$110 \r{A}), there is a significant impact on the estimation of galaxy properties, namely stellar mass, age and metallicity. Our results highlight the importance of taking into account both the stellar and nebular continuum when analysing the optical spectra of star-forming galaxies. In particular, this is a fundamental aspect for galaxies with a rest-frame EW(H$\alpha$)$\gtrsim$500 \r{A} (or the scaled value of 375 \r{A} for pseudo-continuum measures). At low redshifts, this mostly impacts extreme emission line galaxies, while at higher redshifts it becomes a dominant aspect given the higher star-forming activity in the younger Universe. In light of current JWST observations and future instruments designed for high-redshift observations, such as MOONS, this reveals as a critical issue to take into consideration.

astro-ph.GA↗

arXiv2024

Accurate Electron-phonon Interactions from Advanced Density Functional Theory

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their efficacy is limited by the accuracy and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex $d$- and $f$-electron materials, where beyond-DFT approaches and empirical corrections, such as the Hubbard $U$, are commonly invoked. Here, using the examples of CoO and NiO, we show how the efficient r2scan density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of empirical parameters. We also demonstrate the ability of r2scan to accurately model phonon-mediated superconducting properties of the main group compounds (e.g., MgB$_2$), with improved electronic bands and phonon dispersions over those of traditional density functionals. Our study provides a pathway for extending the scope of accurate first principles modeling of electron-phonon interactions to encompass complex $d$-electron materials.

cond-mat.str-el↗

arXiv2024

Exploring the Current Star Formation Rate and Nebula Ratio of Star-Formation Galaxies at z < 0.4 with FADO

The star formation rate is a crucial astrophysical tracer for understanding the formation and evolution of galaxies, determining the interaction between interstellar medium properties and star formation, thereby inferring the evolutionary laws of cosmic star formation history and cosmic energy density. The mainstream approach to studying the stellar property in galaxies relies on pure stellar population synthesis models. However, these methods fail to account for the contamination of SFR caused by nebular gas radiation. Recent studies have indicated that neglecting nebular radiation contamination appears non-negligible in galaxies with intense star-forming activities and at relatively high redshifts, potentially leading to overestimating stellar masses. However, there is currently limited targeted research, particularly regarding galaxies at redshifts (z $<$ 0.4). In this work, 6,511 star-formation galaxies are selected from the SDSS-DR18, and FADO fits their spectra. This tool can exclude nebular radiation contributions in the spectral fitting. A tentative work is carried out to explore the SFR of these galaxies. The results indicate that the median $ H_{\alpha} $ flux obtained from FADO fitting differs from that obtained using the pure stellar population synthesis model {\it qsofitmore} by approximately 0.034 dex. Preliminary evidence suggests that the average nebula ratio increases with redshift. Additionally, we investigated the impact of stellar mass on the nebula ratio at low to moderate redshifts. By comparing two spectral fitting software packages, we found that although the contribution of nebular emission is minimal, it generally shows an increasing trend with redshift. We anticipate that by combining optical and near-infrared spectral data, the influence of nebulae may become more prominent in star-forming galaxies at higher redshifts (e.g., up to z $\sim$ 2).

astro-ph.GA↗

arXiv2022

An investigation of the star-forming main sequence considering the nebular continuum emission at low-z

The code FADO is the first publicly available population spectral synthesis tool that treats the contribution from ionised gas to the observed emission self-consistently. We study the impact of the nebular contribution on the determination of the star formation rate (SFR), stellar mass, and consequent effect on the star-forming main sequence (SFMS) at low redshift. We applied FADO to the spectral database of the SDSS to derive the physical properties of galaxies. As a comparison, we used the data in the MPA-JHU catalogue, which contains the properties of SDSS galaxies derived without the nebular contribution. We selected a sample of SF galaxies with H$α$ and H$β$ flux measurements, and we corrected the fluxes for the nebular extinction through the Balmer decrement. We then calculated the H$α$ luminosity to estimate the SFR. Then, by combining the stellar mass and SFR estimates from FADO and MPA-JHU, the SFMS was obtained. The H$α$ flux estimates are similar between FADO and MPA-JHU. Because the H$α$ flux was used as tracer of the SFR, FADO and MPA-JHU agree in their SFR. The stellar mass estimates are slightly higher for FADO than for MPA-JHU on average. However, considering the uncertainties, the differences are negligible. With similar SFR and stellar mass estimates, the derived SFMS is also similar between FADO and MPA-JHU. Our results show that for SDSS normal SF galaxies, the additional modelling of the nebular contribution does not affect the retrieved fluxes and consequentially also does not influence SFR estimators based on the extinction-corrected H$α$ luminosity. For the stellar masses, the results point to the same conclusion. These results are a consequence of the fact that the vast majority of normal SF galaxies in the SDSS have a low nebular contribution.

astro-ph.GA↗

arXiv2022

Revisiting stellar properties of star-forming galaxies with stellar and nebular spectral modelling

Spectral synthesis is a powerful tool for interpreting the physical properties of galaxies by decomposing their spectral energy distributions into the main luminosity contributors (e.g. stellar populations or ionised gas). However, the impact nebular emission has on the inferred properties of star-forming (SF) galaxies has been largely overlooked over the years. The objective of this work is to estimate the relations between stellar properties of SF galaxies from SDSS DR7 by simultaneously fitting the stellar and nebular continua with FADO and comparing them to the results derived using STARLIGHT, a representative of purely stellar population synthesis codes. Differences between codes regarding average mass, mean age and mean metallicity values can go as high as $\sim$0.06 dex for the overall population of galaxies and $\sim$0.12 dex for SF galaxies (galaxies with EW(H$α$)>3 Å), with the most prominent difference between both codes in the light-weighted mean stellar age. A closer look into the average light- and mass-weighted star formation histories of intensively SF galaxies (EW(H$α$)>75 Å) suggests that STARLIGHT is underestimating the average light-weighted age of intensively SF galaxies by up to $\sim$0.17 dex and overestimating the light-weighted metallicity by up to $\sim$0.13 dex compared to FADO (or vice versa). The comparison between the average stellar properties of passive, SF and intensively SF galaxy samples also reveals that differences between codes increase with increasing EW(H$α$) and decreasing total stellar mass. This work finds indirect evidence that a purely stellar population synthesis approach negatively impacts the inferred stellar properties of galaxies with relatively high star formation rates. In turn, this can bias interpretations of fundamental relations such as the mass-age or mass-metallicity.

astro-ph.GA↗

arXiv2022

Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method

We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, many zincblende semiconductors, rock-salt and wurtzite oxides, as well as silicate and titania. Particular care is taken to include long-range electrostatic interactions via a generalized Fröhlich model, as discussed in Phys. Rev. Lett. 115, 176401 (2015) and Phys. Rev. B 92, 054307 (2015). The data are compared to recent calculations, npj Computational Materials 6, 167 (2020), and generally very good agreement is found. We discuss in detail the evaluation of the electron-phonon matrix elements within the PAW method. We show that two distinct versions can be obtained depending on when the atomic derivatives are taken. If the PAW transformation is applied before taking derivatives with respect to the ionic positions, equations similar to the ones conventionally used in pseudopotential codes are obtained. If the PAW transformation is used after taking the derivatives, the full-potential spirit is largely maintained. We show that both variants yield very similar ZPRs for selected materials when the rigid-ion approximation is employed. In practice, we find however that the pseudo version converges more rapidly with respect to the number of included unoccupied states.

cond-mat.mtrl-sci↗

arXiv2021

Self-consistent population spectral synthesis with FADO: II. Star formation history of galaxies in spectral synthesis methods

The field of galaxy evolution will make a great leap forward in the next decade as a consequence of the huge effort by the scientific community in multi-object spectroscopic facilities. To maximise the impact of such incoming data, the analysis methods must also step up, extracting reliable information from the available spectra. In this paper, we aim to investigate the limits and the reliability of different spectral synthesis methods in the estimation of the mean stellar age and metallicity. The main question this work aims to address is which signal-to-noise ratios (S/N) are needed to reliably determine the mean stellar age and metallicity from a galaxy spectrum and how this depends on the tool used to model the spectra. To address this question we built a set of realistic simulated spectra containing stellar and nebular emission, reproducing the evolution of a galaxy in two limiting cases: a constant star formation rate and an exponentially declining star formation. We degraded the synthetic spectra built from these two star formation histories (SFHs) to different S/N and analysed them with three widely used spectral synthesis codes, namely FADO, STECKMAP, and STARLIGHT. For S/N < 5 all three tools show a large diversity in the results. The FADO and STARLIGHT tools find median differences in the light-weighted mean stellar age of ~0.1 dex, while STECKMAP shows a higher value of ~0.2 dex. Detailed investigations of the best-fit spectrum for galaxies with overestimated mass-weighted quantities point towards the inability of purely stellar models to fit the observed spectra around the Balmer jump. Our results imply that when a galaxy enters a phase of high specific star formation rate the neglect of the nebular continuum emission in the fitting process has a strong impact on the estimation of its SFH when purely stellar fitting codes are used, even in presence of high S/N spectra.

astro-ph.GA↗

arXiv2016

Excitons in boron nitride single layer

Boron nitride single layer belongs to the family of 2D materials whose optical properties are currently receiving considerable attention. Strong excitonic effects have already been observed in the bulk and still stronger effects are predicted for single layers. We present here a detailed study of these properties by combining \textit{ab initio} calculations and a tight-binding-Wannier analysis in both real and reciprocal space. Due to the simplicity of the band structure with single valence ($π$) and conduction ($π^*$) bands the tight-binding analysis becomes quasi quantitative with only two adjustable parameters and provides tools for a detailed analysis of the exciton properties. Strong deviations from the usual hydrogenic model are evidenced. The ground state exciton is not a genuine Frenkel exciton, but a very localized "tightly-bound" one. The other ones are similar to those found in transition metal dichalcogenides and, although more localized, can be described within a Wannier-Mott scheme.

cond-mat.mtrl-sci↗