arXiv subjects

Christoph Heil

Publications and source records attributed to Christoph Heil.

At least 19 recordsLinked to original sources

arXiv2026

Yttrium Superhydrides Revisited: Advanced Experimental and Theoretical Studies of YH$_6$, YH$_9$ and YH$_{10}$

Yttrium polyhydrides are benchmark materials in high-pressure superconductivity, yet several key properties of the Y-H system remain insufficiently characterized. Here we combine contact transport, contactless radio-frequency measurements, pulsed-field experiments, and first-principles calculations to reinvestigate YH$_6$, YH$_9$, and YH$_{10}$ in the pressure range 140-213 GPa. Yttrium hydrides YH$_6$ ($\textit{$T_c$}$ = 218-221 K) and YH$_9$ ($\textit{$T_c$}$ = 235-237 K) demonstrate narrow superconducting transitions ($\textit{${\Delta}$T$_c$}$ = 2-5 K), approaching the limit imposed by thermal fluctuations. Pulsed-field measurements on YH$_6$ up to 60 T establish an extended superconducting phase diagram with a linear slope $\textit{dB$_{c2}$/dT}$ = -0.52 T/K, pronounced transition broadening above 30 T, and negligible normal-state magnetoresistance. We report the radio-frequency AC susceptibility study of YH$_6$, providing evidence for superconductivity via high-frequency field screening in a contactless geometry. Experiments involving Pd incorporation, Pd thin-film sputtering, and Al alloying show strong suppression of high-temperature superconductivity, with no transitions detected above 78-120 K. Finally, using density-functional theory with the stochastic self-consistent harmonic approximation, superconducting density-functional theory, and full-bandwidth Migdal-Eliashberg calculations, we show that anharmonic effects substantially reduce the predicted $\textit{$T_c$}$ of cubic YH$_{10}$ to approximately 260-270 K. These results strongly disfavor room-temperature superconductivity in binary yttrium superhydrides.

cond-mat.supr-con↗

arXiv2026

Ab initio thermodynamic statistical modeling of the miscibility gap and the metal-insulator phase transition in SrTi$_{1-x}$V$_x$O$_{3}$

The substitutional alloy SrTi$_{1-x}$V$_x$O$_3$ interpolates between the band insulator SrTiO$_3$ and the correlated metal SrVO$_3$, exhibiting a composition-driven metal--insulator transition whose origin combines Mott physics with local chemical disorder. Previous first-principles studies relied on individual supercells, which cannot capture the thermally disordered solid solution, since configurations of identical composition can display very different electronic properties. Here we treat the alloy within a generalized quasi-chemical approximation, a thermodynamically consistent statistical framework in which every property is obtained as an ensemble average over all symmetry-inequivalent clusters, weighted by occurrence probabilities that minimize the Gibbs mixing free energy. This provides a well-defined procedure to average over different supercells, and places the structural and electronic descriptions on an equal footing. From the mixing thermodynamics we obtain a miscibility gap with a critical temperature of 1443 K, consistent with experimental evidence. Combining the cluster ensemble with dynamical mean-field theory, we track the density of states at the Fermi level across the full composition range: whereas density-functional theory alone predicts a metal for all $x>0$, the correlated spectral function reproduces the transition, evolving from insulating below $x\approx0.3$ to metallic near $x=1$. Finally, classifying clusters as metallic or insulating and performing site percolation on a simple cubic lattice yields a sharp onset of system-spanning conduction near $x\approx0.4$. These results establish a thermodynamically consistent, configuration--averaged framework applicable to the broader class of correlated materials.

cond-mat.str-el↗

arXiv2026

Anharmonic lattice dynamics and superconductivity in strained bulk and surface niobium

Using first-principles calculations, we investigate how homogeneous strain and crystallographic surface orientation modify the vibrational and superconducting properties of niobium. For bulk Nb, tensile strain strongly softens the phonon spectrum and enhances the electron--phonon coupling, increasing the superconducting transition temperature from 9.5 K at equilibrium to 14.5 K at $\sim\!6\%$ lattice expansion. For the low-index Nb(001), Nb(110), and Nb(111) surfaces, harmonic phonon calculations exhibit imaginary modes, showing that anharmonic lattice effects are essential. To treat these effects efficiently, we train Nb-specific machine-learning interatomic potentials on bulk and slab first-principles configurations and use them to accelerate stochastic self-consistent harmonic approximation calculations, thereby obtaining anharmonically renormalized phonon modes that are combined with density-functional perturbation theory electron--phonon matrix elements to construct the Eliashberg spectral function. Among the clean free-standing slabs considered here, Nb(001) exhibits the strongest electron--phonon coupling and the highest calculated transition temperature of 10.0 K, while Nb(110) and Nb(111) show progressively reduced pairing strength. Finally, by analyzing the Eliashberg spectral function and the functional derivative $\delta T_\text{c}/\delta\alpha^2F(\omega)$, we identify the phonon energy ranges most effective for superconducting pairing. Our results show that strain, surface termination, and anharmonic phonon renormalization provide complementary and interrelated microscopic routes for tuning superconductivity in Nb.

cond-mat.supr-con↗

arXiv2026

Ultrafast dynamics and light-induced superconductivity from first principles

Experiments on superconducting materials have unveiled unique emergent properties when they are driven far from equilibrium. However, a quantitative first-principles treatment that describes experimental observations is lacking. In this work, we develop an ab-initio model for the nonequilibrium response of optically irradiated superconducting films within the framework of conventional electron-phonon-mediated superconductivity, leveraging new numerical techniques to solve the Migdal-Eliashberg equations directly on the real-frequency axis. This enables us to quantitatively reproduce the optical response of superconducting films in pump-probe experiments and validate our approach on measurements of the differential reflectance of Pb and LaH$_{10}$ in response to a pump excitation. Similar calculations performed on the alkali-doped fulleride K$_3$C$_{60}$ reveal that a photo-induced superconducting state is generated after irradiation by an ultrafast mid-infrared pulse of sufficient intensity, as reported in prior experimental work. The enhancement in this framework is attributed to the excitation of quasiparticles to energies resonant with the strongest electron-phonon coupling in K$_3$C$_{60}$, in close analogy to the mechanism for enhancement of superconductivity under microwave irradiation, explaining the nature of the photo-induced superconducting state and elucidating the subsequent quasiparticle and phonon dynamics. Our results suggest that photo-induced superconductivity is accessible in more materials than previously recognized. We demonstrate this by performing calculations on calcium-intercalated graphite, CaC$_6$, and predict a similar photo-induced superconducting gap.

cond-mat.supr-con↗

arXiv2026

Fast Real-Axis Eliashberg Calculations: Full-bandwidth solutions beyond the constant density of states approximation

Experimentally relevant signatures of superconductivity require access to real-frequency quantities, such as the spectral functions, optical response, and transport properties, yet Migdal-Eliashberg calculations are commonly performed on the imaginary axis and then analytically continued, a step that is numerically delicate and can obscure physically relevant spectral features. Here we present a practical route to solving the finite-temperature Migdal-Eliashberg equations directly on the real-frequency axis, while retaining the effects from the full-bandwidth electronic structure. Our formulation accounts for particle-hole asymmetry through an energy-dependent electronic density of states, avoiding the constant density of states approximation often used in real-axis calculations, and includes a static screened Coulomb contribution. We introduce an efficient numerical technique to solve the Migdal-Eliashberg integrals whose computational cost scales linearly with the real-frequency grid, making high-resolution, full-bandwidth real-axis calculations feasible and providing direct access to the interacting Green's function and derived observables without analytic continuation. As an illustration, we apply the method to H$_{3}$S, where a van-Hove singularity near the Fermi level produces strong particle-hole asymmetry. The full-bandwidth solution yields noticeably different spectra than the constant density of states approximation and brings the superconducting gap and lineshapes into closer agreement with experiment, highlighting when band-structure details are essential. Furthermore, the methods presented here open the door to time-dependent, nonequilibrium simulations within Eliashberg theory.

cond-mat.supr-con↗

arXiv2026

High-pressure stabilization of Mg2IrH7: Structural proximity to high-Tc superconductivity

Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure, higher-pressure studies were conducted to investigate the phase behavior and compound formation in this system. X-ray diffraction and Raman spectroscopic measurements indicate that cubic Mg$_2$IrH$_7$ is stabilized above ca. 40 GPa and coexists with a related hexagonal hydride with likely composition near Mg$_2$IrH$_5$. Electrical transport measurements show that the cubic Mg$_2$IrH$_7$ is insulating, in agreement with ab initio predictions, and persists during room-temperature decompression until $\sim$20 GPa before reverting back to the cubic Mg$_2$IrH$_5$. The experimental results confirm ground-state structure predictions in the Mg-Ir-H system, and the formation of two nearly identical phases with surrounding compositions opens new opportunities to access superconducting Mg$_2$IrH$_6$ through non-equilibrium processing pathways.

cond-mat.supr-con↗

arXiv2026

Inverse Isotope Effect in the Ternary Perovskite Hydride SrPdH/D$_{2.9}$: A Signature of Quantum Zero-Point Fluctuations

Guided by first-principles calculations, we demonstrate superconductivity in the ternary perovskite hydride SrPdH$_{3-x}$, synthesized at low pressure. Structural characterization via neutron diffraction reveals the near-stoichiometric composition SrPdD$_{2.9(2)}$ with 96\% deuterium site occupancy. Subsequent transport and magnetic susceptibility measurements establish onset superconducting transitions at $T_\text{c} = \SI{2.1}{K} $ (H) and $T_\text{c} = \SI{2.2}{K} $ (D), exhibiting an inverse isotope effect that our first-principles calculations attribute predominantly to quantum zero-point motion. The excellent agreement between theory and experiment with respect to thermodynamic stability and superconducting properties provides important validation for theory-guided superconductor discovery. This work establishes superconductivity in the perovskite hydride structural prototype -- expanding the limited family of experimentally realized ternary hydride superconductors -- and demonstrates the importance of quantum nuclear motion on the accurate theoretical treatment of low-pressure hydride superconductors.

cond-mat.supr-con↗

arXiv2025

First-principles evidence for conventional superconductivity in a quasicrystal approximant

Quasicrystals (QCs) host long-range order without translational symmetry, a regime in which the very foundations of BCS theory are not straightforwardly applicable, yet experiments on QCs and their approximant crystals (ACs) point to conventional, $s$-wave, electron-phonon coupled superconductivity. Here we test the predictive power of the electron-phonon framework in a representative decagonal AC from first principles. Using state-of-the-art \textit{ab initio} methods, we compute the superconducting properties of the recently discovered AC Al$_{13}$Os$_4$ and quantitatively reproduce its bulk $T_\text{c}$. This constitutes, to our knowledge, the first \textit{ab initio} determination of $T_\text{c}$ for an AC and establishes that the electron-phonon framework is predictive in these systems as well. Using the generalized quasichemical approximation for alloy modeling in the decagonal Al--Os family, we predict tunable superconductivity in Al$_{13}$Os$_{4-x}$Re$_x$ and Al$_{13}$Os$_{4-x}$Ir$_x$; in particular, Al$_{13}$Re$_4$ is dynamically stable and estimated to have a $T_\text{c}$ about 30% above Al$_{13}$Os$_4$. Finally, we discuss the role of ACs as high-fidelity proxies for their parent QCs. Although long-range quasiperiodicity may introduce subtle electronic features, our findings indicate that the key ingredients for superconductivity are already encoded in the local structural motifs preserved by the AC. This places the Al--Os and Al--Re families among the most promising candidates for the highest-$T_\text{c}$ quasicrystalline superconductivity.

cond-mat.supr-con↗

arXiv2025

Stability and Superconductivity of Ternary Polyhydrides

We review five years of experimental and theoretical attempts (2020-2025) to enhance the superconducting critical temperature ($\textit{T$_c$}$) of hydrogen-rich compounds by alloying binary superhydrides with additional elements. Despite predictions of higher $\textit{T$_c$}$ in ternary systems such as La-Y-H, La-Ce-H, and Ca-Mg-H, experiments consistently show that the maximum $\textit{T$_c$}$ in disordered ternary superhydrides does not exceed that of the best binary parent hydrides within experimental uncertainty. Instead, alloying primarily stabilizes high-symmetry polyhydride phases at lower pressures, enabling $\textit{T$_c$}$ = 200 K near 110-120 GPa, while also improving vortex pinning and upper critical fields. Magnetic dopants suppress $\textit{T$_c$}$, whereas nonmagnetic additives leave it nearly unchanged, reminiscent of Anderson's theorem. These findings indicate that alloying is unlikely to raise $\textit{T$_c$}$, but can reduce the pressures required to stabilize high-$\textit{T$_c$}$ phases. We propose that fully ordered ternary hydrides, synthesized via controlled hydrogenation of intermetallic precursors, offer a promising route toward this goal. One of the most promising compounds of this kind is the recently discovered LaSc$_2$H$_{24}$.

cond-mat.supr-con↗

arXiv2025

Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity

Niobium nitride (NbN) is renowned for its exceptional mechanical, electronic, magnetic, and superconducting properties. The ideal 1:1 stoichiometric $\delta$-NbN cubic phase, however, is known to be dynamically unstable, and repeated experimental observations have indicated that vacancies are necessary for its stabilization. In this work, we demonstrate that when the structure is fully relaxed and allowed to distort under quantum anharmonic effects, a previously unreported stable cubic phase with space group $P\bar{4}3m$ emerges - 65 meV/atom lower in free energy than the ideal $\delta$ phase. This discovery is enabled by state-of-the-art first-principles calculations accelerated by machine-learned interatomic potentials. To evaluate the vibrational and superconducting properties with quantum anharmonic effects accounted for, we use the stochastic self-consistent harmonic approximation (SSCHA) and molecular dynamics spectral energy density (SED) methods. Electron-phonon coupling calculations based on the SSCHA phonon dispersion yield a superconducting transition temperature of $T_\text{c}$ = 20 K, which aligns closely with experimentally reported values for near-stoichiometric NbN. These findings challenge the long-held assumption that vacancies are essential for stabilizing cubic NbN and point to the potential of synthesizing the ideal 1:1 stoichiometric phase as a route to achieving enhanced superconducting performance in this technologically significant material.

cond-mat.supr-con↗

arXiv2025

Prediction and Synthesis of Mg$_4$Pt$_3$H$_6$: A Metallic Complex Transition Metal Hydride Stabilized at Ambient Pressure

The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of structural prototypes. Ternary transition-metal complex hydrides (hydrido complexes)-typically regarded as hydrogen storage materials-exhibit a large range of compounds stabilized at low pressure with recent predictions for high-$T_c$ superconductivity. Motivated by this class of materials, we investigated complex hydride formation in the Mg-Pt-H system, which has no known ternary hydride compounds. Guided by ab initio structural predictions, we successfully synthesized a novel complex transition-metal hydride, Mg$_4$Pt$_3$H$_6$, using laser-heated diamond anvil cells. The compound forms in a body-centered cubic structural prototype at moderate pressures between 8-25 GPa. Unlike the majority of known hydrido complexes, Mg$_4$Pt$_3$H$_6$ is metallic, with formal charge described as 4[Mg]$^{2+}$.3[PtH$_2$]$^{2-}$. X-ray diffraction (XRD) measurements obtained during decompression reveal that Mg$_4$Pt$_3$H$_6$ remains stable upon quenching to ambient conditions. Magnetic-field and temperature-dependent electrical transport measurements indicate ambient-pressure superconductivity with $T_c$ (50%) = 2.9 K, in reasonable agreement with theoretical calculations. These findings clarify the phase behavior in the Mg-Pt-H system and provide valuable insights for transition-metal complex hydrides as a new class of hydrogen-rich superconductors.

cond-mat.supr-con↗

arXiv2025

Superconducting gap in covalent bismuth dihydride BiH$_2$ under extreme conditions

Hydride superconductors at megabar pressures provide a promising platform for exploring room-temperature superconductivity. However, their superconducting gaps remain largely inaccessible to conventional spectroscopic due to diamond anvil cell constraints and minute sample dimensions. Here we develop a pulsed current method and apply it to covalent BiH$_2$ synthesized at 157--176 GPa. BiH$_2$ exhibits superconductivity at 58--70 K and upper critical fields of 11--17 T, substantially lower than those of many clathrate superhydrides, corresponding to a relatively long coherence length and an experimentally accessible critical current density. Short rectangular pulses minimize sustained Joule heating and enable currents up to 160 mA, allowing $J_c(T)$ to be measured in the low-temperature regime down to 2 K at 176 GPa. The normalized critical-current response remains reproducible between two measurement runs and is better described by a two-scale $s$-wave model than by single-gap $s$- or $d$-wave models, yielding effective energy scales of approximately 6.9 and 1.5 meV. Fully anisotropic Migdal--Eliashberg calculations yield a single highly anisotropic gap, suggesting that the two-gap behavior observed experimentally originates from gap anisotropy rather than two independent gaps. These results establish pulsed critical-current measurements as a practical gap-sensitive transport probe under extreme pressure and, with further increases in peak-current capability, provide a route toward investigating room-temperature hydrides such as La--Sc--H.

cond-mat.supr-con↗

arXiv2025

IsoME: Streamlining High-Precision Eliashberg Calculations

This paper introduces the Julia package IsoME, an easy-to-use yet accurate and robust computational tool designed to calculate superconducting properties. Multiple levels of approximation are supported, ranging from the basic McMillan-Allen-Dynes formula and its machine learning-enhanced variant to Eliashberg theory including static Coulomb interactions derived from $GW$ calculations, offering a fully ab initio approach to determine superconducting properties, such as the critical superconducting temperature ($T_\text{c}$) and the superconducting gap function ($\Delta$). We validate IsoME by benchmarking it against various materials, demonstrating its versatility and performance across different theoretical levels. The findings indicate that the previously held assumption that Eliashberg theory overestimates $T_\text{c}$ is no longer valid when $\mu^*$ is appropriately adjusted to account for the finite Matsubara frequency cutoff. Furthermore, we conclude that the constant density of states (DOS) approximation remains accurate in most cases. By unifying multiple approximation schemes within a single framework, IsoME combines first-principles precision with computational efficiency, enabling seamless integration into high-throughput workflows through its $T_\text{c}$ search mode. This makes IsoME a powerful and reliable tool for advancing superconductivity research.

cond-mat.supr-con↗

arXiv2025

Ab initio modeling of nonequilibrium dynamics in superconducting detectors and qubits

Nonequilibrium quasiparticle (QP) and phonon dynamics are central to the operation of superconducting devices. Superconducting detectors, such as the superconducting nanowire single-photon detector, perform best when a large QP population is generated in response to small perturbations. Conversely, for superconducting qubits and topologically protected Majorana fermions, even relatively small QP densities can lead to significant performance degradation, and thus, ideal materials are less susceptible to QP poisoning. However, existing models of these devices lack a rigorous description of the QP and phonon dynamics, relying on approximations and phenomenology. In this article, we combine kinetic equations with density functional theory to model the nonequilibrium dynamics of a superconducting film ab initio. To demonstrate the universality of our model, we illustrate two examples: (1) we develop a model for the detection of single photons in superconducting nanowires, and (2) we calculate the energy-relaxation rate of a transmon qubit due to the presence of excess QPs. Our examples demonstrate from first principles that NbN is well-suited for single-photon detection and that Ta transmon qubits possess reduced sensitivity to QP poisoning relative to other materials, which is likely in part responsible for their longer coherence times. In contrast to previous models, our ab initio approach makes these predictions without experimental input and thus can be used to accelerate progress in device development. Moreover, by considering the full-bandwidth electron-phonon coupling, our approach can incorporate strong-coupling effects. Our methods effectively integrate ab initio materials modeling with nonequilibrium theory of superconductivity to perform practical modeling of superconducting devices, providing a comprehensive approach that connects fundamental theory with device applications.

cond-mat.supr-con↗

arXiv2024

Ab initio modeling of superconducting alloys

Designing new, technologically relevant superconductors has long been at the forefront of solid-state physics and chemistry research. However, developing efficient approaches for modeling the thermodynamics of superconducting alloys while accurately evaluating their physical properties has proven to be a very challenging task. To fill this gap, we propose an ab initio thermodynamic statistical method, the Extended Generalized Quasichemical Approximation (EGQCA), to describe off-stoichiometric superconductors. Within EGQCA, one can predict any computationally accessible property of the alloy, such as the critical temperature in superconductors and the electron-phonon coupling parameter, as a function of composition and crystal growth conditions by computing the cluster occurrence probabilities that minimize the overall mixing Gibbs free energy. Importantly, EGQCA incorporates directly chemical ordering, lattice distortions, and vibrational contributions. As a proof of concept, we applied EGQCA to the well-known Al-doped MgB$_2$ and to niobium alloyed with titanium and vanadium, showing a remarkable agreement with the experimental data. Additionally, we model the near-room temperature sodalite-like Y$_{1-x}$Ca$_x$H$_6$ superconducting solid solution, demonstrating that EGQCA particularly possesses a promising potential for designing in silico high-$T_{\text{c}}$ superhydride alloys. Our approach notably enables the high-throughput screening of complex superconducting solid solutions, intrinsically providing valuable insights into the interplay between synthesis, thermodynamics, and physical properties.

cond-mat.supr-con↗

arXiv2024

Synthesis of Mg$_2$IrH$_5$: A potential pathway to high-$T_c$ hydride superconductivity at ambient pressure

Following long-standing predictions associated with hydrogen, high-temperature superconductivity has recently been observed in several hydride-based materials. Nevertheless, these high-$T_c$ phases only exist at extremely high pressures, and achieving high transition temperatures at ambient pressure remains a major challenge. Recent predictions of the complex hydride Mg$_{2}$IrH$_{6}$ may help overcome this challenge with calculations of high-$T_c$ superconductivity (65 K$~<~T_c~<~$ 170 K) in a material that is stable at atmospheric pressure. In this work, the synthesis of Mg$_{2}$IrH$_{6}$ was targeted over a broad range of $P$-$T$ conditions, and the resulting products were characterized using X-ray diffraction (XRD) and vibrational spectroscopy, in concert with first-principles calculations. The results indicate that the charge-balanced complex hydride Mg$_{2}$IrH$_{5}$ is more stable over all conditions tested up to ca 28 GPa. The resulting hydride is isostructural with the predicted superconducting Mg$_{2}$IrH$_{6}$ phase except for a single hydrogen vacancy, which shows a favorable replacement barrier upon insertion of hydrogen into the lattice. Bulk Mg$_{2}$IrH$_{5}$ is readily accessible at mild $P$-$T$ conditions and may thus represent a convenient platform to access superconducting Mg$_{2}$IrH$_{6}$ via non-equilibrium processing methods.

cond-mat.supr-con↗

arXiv2024

Machine learning assisted prediction of organic salt structure properties

We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to describe a crystal by more than an order of magnitude compared to the full crystal graph representation. We construct machine learning models using the crystal graph singular value representations in order to predict the volume, enthalpy per atom, and metal versus semiconducting phase of DFT-relaxed organic salt crystals based on randomly generated unrelaxed crystal structures. Initial base models are trained to relate 89,949 randomly generated structures of salts formed by varying ratios of 1,3,5-triazine and HCl with the corresponding volumes, enthalpies per atom, and phase of the DFT-relaxed structures. We further demonstrate that the base model is able to extrapolate to new chemical systems with the inclusion of 2,000 to 10,000 crystal structures from the new system. After training a single model with a large number of data points, extension can be done at significantly lower cost. The constructed machine learning models can be used to rapidly screen large sets of randomly generated organic salt crystal structures and efficiently downselect the structures most likely to be experimentally realizable. The models can be used either as a stand-alone crystal structure predictor or incorporated into more sophisticated workflows as a filtering step.

cond-mat.mtrl-sci↗

arXiv2024

Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides

Migdal-Eliashberg theory is one of the state-of-the-art methods for describing conventional superconductors from first principles. However, widely used implementations assume a constant density of states around the Fermi level, which hinders a proper description of materials with distinct features in its vicinity. Here, we present an implementation of the Migdal-Eliashberg theory within the EPW code that considers the full electronic structure and accommodates scattering processes beyond the Fermi surface. To significantly reduce computational costs, we introduce a non-uniform sampling scheme along the imaginary axis. We demonstrate the power of our implementation by applying it to the sodalite-like clathrates YH$_6$ and CaH$_6$, and to the covalently-bonded H$_3$S and D$_3$S. Furthermore, we investigate the effect of maximizing the density of states at the Fermi level in doped H$_3$S and BaSiH$_8$ within the full-bandwidth treatment compared to the constant-density-of-states approximation. Our findings highlight the importance of this advanced treatment in such complex materials.

cond-mat.supr-con↗