arXiv subjects

Antonio Sanna

Publications and source records attributed to Antonio Sanna.

At least 19 recordsLinked to original sources

arXiv2026

Ambient-Pressure Superconductivity from Boron Icosahedral Superatoms

We identify a new family of boron-rich compounds consisting of interconnected B$_{12}$ icosahedra, and electropositive guest atoms ($X$) in interstitial sites. These structures were found through first-principles crystal structure prediction at 50 GPa, where they could form, and are dynamically stable down to ambient pressure, so they could be formed under pressure, and brought back. When $X$ is a mono- or trivalent element the structures are metallic and superconducting. Predicted critical temperatures reach up to 42 K for CsB$_{12}$, rivaling MgB$_2$, the highest-$T_c$ ambient-pressure conventional superconductor. We interpret the XB$_{12}$ phase as a superatomic crystal: the B$_{12}$ units retain the icosahedral shape that they also exhibit in isolation, while forming an extended crystalline network. When X is a mono- or tri-valent atom, the system is metallic, and the B--B covalent bonding promotes strong electron-phonon coupling. Unlike MgB$_2$, where superconductivity is driven by a narrow subset of phonon modes, the XB$_{12}$ compounds exhibit broad, mode- and momentum-distributed coupling through both intra- and inter-superatomic vibrations. Our results highlight the XB$_{12}$ family as a promising platform for superconductivity and demonstrate the potential of superatoms as functional building blocks in solid-state materials design.

cond-mat.supr-con↗

arXiv2026

Existence and stability of weak critical points of $r$-energy functionals

The main aim of this paper is to prove the existence of certain proper weakly $r$-harmonic ($ES-r$-harmonic) maps. We construct critical points which belong to a family of rotationally symmetric maps $φ_a : B^n \to \mathbb{S}^n$, where $B^n$ and $\mathbb{S}^n$ denote the Euclidean $n$-dimensional unit ball and sphere respectively. We find that the existence of solutions within this family is restricted to specific dimensions $n$. Next, we prove that our critical points are \textit{unstable}. In the course of this analysis we point out some specific differences between the $r$-harmonic and the $ES-r$-harmonic cases when $r \geq 4$. Next, we analyse two variants of the problem. First, we replace the target manifold $\mathbb{S}^n$ with a rotationally symmetric ellipsoid $E^n(b)$ and establish the existence of proper weakly biharmonic maps for all $n \geq 5$, as well as proper weakly triharmonic maps for all $n \geq 7$. Finally, we study a similar problem replacing the domain $B^n$ with a suitable warped product manifold.

math.DG↗

arXiv2026

Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database

Hydrides are considered to be one of the most promising families of compounds for achieving high temperature superconductivity. However, there are very few experimental reports of ambient-pressure hydride superconductivity, and the superconducting critical temperatures ($T_{\rm c}$) are typically less than 10 K. At the same time several hydrides have been predicted to exhibit superconductivity around 100 K at ambient pressure but in thermodynamically unfavorable phases. In this work we aim at assessing the superconducting properties of thermodynamically stable hydride superconductors at room pressure by investigating the GNoME material database, which has been recently released and includes thousands of hydrides thermodynamically stable at 0K. To scan this large material space we have adopted a multi stage approach which combines machine learning for a fast initial evaluation and cutting edge ab initio methods to obtain a reliable estimation of ($T_{\rm c}$). Ultimately we have identified 25 cubic hydrides with ($T_{\rm c}$) above 4.2~K and reach a maximum ($T_{\rm c}$) of 17 K. While these critical temperatures are modest in comparison to some recent predictions, the systems where they are found, being stable, are likely to be experimentally accessible and of potential technological relevance.

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arXiv2025

Biconservative Weingarten surfaces with flat normal bundle in $N^4 (ε)$

In this paper, we extend our investigation of the class of biconservative surfaces with non-constant mean curvature in 4-dimensional space forms $N^4(ε)$. Specifically, we focus on biconservative surfaces with non-parallel normalized mean curvature vector fields (non-PNMC) that have flat normal bundles and are Weingarten. In our initial result we obtain the compatibility conditions for this class of biconservative surfaces in terms of an ODE system. Subsequently, by prescribing the flat connection in the normal bundle, we prove an existence result for the considered class of biconservative surfaces. Furthermore, we determine all non-PNMC biconservative Weingarten surfaces with flat normal bundles that either exhibit a particular form of the shape operator in the direction of the mean curvature vector field or have constant Gaussian curvature $K = ε$. Finally, we prove that such surfaces cannot be biharmonic.

math.DG↗

arXiv2025

Multi-Gap superconductivity in HgS under pressure

Mercury chalcogenides is a class of materials that exhibit diverse structural phases under pressure, hosting exotic physical properties, including topological phases and chiral phonons. In particular, recent experimental results on HgS reports a new superconducting phase at 21 GPa, whose origin is unknown. In this letter we theoretically investigate the pressure-induced structural phase transition in HgS and the emergence of superconductivity in the rock salt phase. Remarkably, we discover that the rock salt phase hosts a two-gap superconducting phase originating from distinct Fermi surfaces. The unusually high critical temperature of 11 K emerges naturally within this multiband scenario, highlighting the role of interband coupling beyond isotropic approximation. These results place HgS among the few systems where multiband superconductivity is observed.

cond-mat.supr-con↗

arXiv2025

Polyharmonic curves in semi-Riemannian manifolds

Let $(M^m_t,g)$ be a semi-Riemannian manifold of dimension $m$ with a non-degenerate metric of \textit{index} $t$, $m\geq 2$, $1 \leq t \leq m-1$. The main aim of this paper is to investigate the existence of Frenet curves in $(M^m_t,g)$ which are polyharmonic of order $r$, shortly, $r$-harmonic. We shall focus primarily on the cases that the ambient space is a semi-Riemannian space form $N^m_t(c)$ of sectional curvature $c$, a ruled Lorentzian surface or a suitable, possibly warped, product space. We shall obtain existence, non-existence and classification results.

math.DG↗

arXiv2025

The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure

The theoretical maximum critical temperature ($T_c$) for conventional superconductors at ambient pressure remains a fundamental question in condensed matter physics. Through analysis of electron-phonon calculations for over 20,000 metals, we critically examine this question. We find that while hydride metals can exhibit maximum phonon frequencies of more than 5000 K, the crucial logarithmic average frequency $ω_\text{log}$ rarely exceeds 1800 K. Our data reveals an inherent trade-off between $ω_\text{log}$ and the electron-phonon coupling constant $λ$, suggesting that the optimal Eliashberg function that maximizes $T_c$ is unphysical. Based on our calculations, we identify Li$_2$AgH$_6$ and its sibling Li$_2$AuH$_6$ as theoretical materials that likely approach the practical limit for conventional superconductivity at ambient pressure. Analysis of thermodynamic stability indicates that compounds with higher predicted $T_c$ values are increasingly unstable, making their synthesis challenging. While fundamental physical laws do not strictly limit $T_c$ to low-temperatures, our analysis suggests that achieving room-temperature conventional superconductivity at ambient pressure is extremely unlikely.

cond-mat.supr-con↗

arXiv2024

Ambient pressure high temperature superconductivity in RbPH$_3$ facilitated by ionic anharmonicity

Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical temperature around 100 K at ambient pressure, dynamically stabilized thanks to ionic quantum anharmonic effects. RbPH$_3$ is thermodynamically stable at 30 GPa in a perovskite $Pm\bar{3}m$ phase, allowing its experimental synthesis at moderate pressures far from the megabar regime. With lowering pressure it is expected to transform to a $R3m$ phase that should stay dynamically stable thanks to quantum fluctuations down to ambient pressures. Both phases are metallic, with the $R3m$ phase having three distinct Fermi surfaces, composed mostly of states with phosphorus and hydrogen character. The structures are held together by strong P-H covalent bonds, resembling the pattern observed in the high-temperature superconducting H$_3$S, with extra electrons donated by rubidium. These results demonstrate that quantum ionic fluctuations, neglected thus far in high-throughput calculations, can stabilize at ambient pressure hydride superconductors with a high critical temperature.

cond-mat.supr-con↗

arXiv2024

Searching Materials Space for Hydride Superconductors at Ambient Pressure

We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition temperatures surpassing 20 K, and some even reaching above 70 K. These compounds have very different crystal structures, with different dimensionality, chemical composition, stoichiometry, and arrangement of the hydrogens. Interestingly, most of these systems displayed slight thermodynamic instability, implying that their synthesis would require conditions beyond ambient equilibrium. Moreover, we found a consistent chemical composition in the majority of these systems, which combines alkali or alkali-earth elements with noble metals. This observation suggests a promising avenue for future experimental investigations into high-temperature superconductivity within hydrides at ambient pressure.

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arXiv2023

Prediction of Ambient Pressure Conventional Superconductivity above 80K in Thermodynamically Stable Hydride Compounds

The primary challenge in the field of high-temperature superconductivity in hydrides is to achieve a superconducting state at ambient pressure rather than the extreme pressures that have been required in experiments so far. Here, we propose a family of compounds, of composition Mg$_2$XH$_6$ with X$=$Rh, Ir, Pd, or Pt, that achieves this goal. These materials were identified by scrutinizing more than a million compounds using a machine-learning accelerated high-throughput workflow. They are thermodynamically stable, indicating that they are serious candidates for experimental synthesis. We predict that their superconducting transition temperatures are in the range of 45-80K, or even above 100K with appropriate electron doping of the Pt compound. These results indicate that, although very rare, high-temperature superconductivity in thermodynamically stable hydrides is achievable at room pressure.

cond-mat.supr-con↗

arXiv2023

A possible explanation for the high superconducting Tc in bcc Ti at high pressure

Motivated by unexpected reports of a 26 K superconducting transition in elemental titanium at high pressure, we carry out an accurate ab-initio study of its properties to understand the rationale for this observation. The critical superconducting temperatures (Tc's) predicted under the assumption of a phononic pairing mechanism are found to be significantly lower than those experimentally observed. We argue that this disagreement cannot be explained by an unconventional coupling, as previously suggested, or by the existence of competing metastable structural phases. As a physically meaningful hypothesis to reconcile experimental and theoretical results, we assume the presence of Ti vacancies in the lattice. Our first-principles calculations indeed show that lattice vacancies can cause pressure dependent phonon softening and substantially increase the electron-phonon coupling at high pressure, yielding computed Tc's in agreement with the experimental measurements over the full pressure range from 150 to 300 GPa. We expect the proposed Tc enhancement mechanism to occur on a general basis in simple high-symmetry metals for various types of defects.

cond-mat.supr-con↗

arXiv2023

Sampling the Whole Materials Space for Conventional Superconducting Materials

We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with reasonable convergence parameters. This dataset is then used to train a robust machine learning model capable of predicting the electron-phonon and superconducting properties based on structural, compositional, and electronic ground-state properties. Using this machine, we evaluate the transition temperature (Tc ) of approximately 200000 metallic compounds, all of which on the convex hull of thermodynamic stability (or close to it) to maximize the probability of synthesizability. Compounds predicted to have Tc values exceeding 5 K are further validated using density-functional perturbation theory. As a result, we identify 545 compounds with Tc values surpassing 10 K, encompassing a variety of crystal structures and chemical compositions. This work is complemented with a detailed examination of several interesting materials, including nitrides, hydrides, and intermetallic compounds. Particularly noteworthy is LiMoN2 , which we predict to be superconducting in the stoichiometric trigonal phase, with a Tc exceeding 38 K. LiMoN2 has been previously synthesized in this phase, further heightening its potential for practical applications.

cond-mat.supr-con↗

arXiv2023

Searching for ductile superconducting Heusler X2YZ compounds

Heusler compounds have always attracted a great deal of attention from researchers thanks to a wealth of interesting properties for technological applications. They are intermetallic ductile compounds, and some of them have been found to be superconducting. With this in mind, we perform an extensive study of the superconducting and elastic properties of the cubic (full-)Heusler family. Starting from thermodynamically stable compounds, we use ab initio methods for the calculation of the phonon spectra, electron-phonon couplings, superconducting critical temperatures and elastic tensors. By analyzing the statistical distributions of these properties and comparing them to anti-perovskites we recognize universal behaviors that should be common to all conventional superconductors while others turn out to be specific to the material family. The resulting data is used to train interpretable and predictive machine learning models, that are used to extend our knowledge of superconductivity in Heuslers and to provide an interpretation of our results. In total, we discover a total of 8 hypothetical materials with critical temperatures above 10 K, to be compared with the current record of Tc = 4.7 K in this family. Furthermore, we expect most of these materials to be highly ductile, making them potential candidates for the manufacture of wires and tapes for superconducting magnets.

cond-mat.supr-con↗

arXiv2023

Coulomb interactions and conventional superconductivity: when going beyond the random phase approximation is essential

In ab initio calculations of superconducting properties, the Coulomb repulsion is accounted for at the GW level and is usually computed in RPA, which amounts to neglecting vertex corrections both at the polarizability level and in the self-energy. Although this approach is unjustified, the brute force inclusion of higher order corrections to the self-energy is computationally prohibitive. We propose to use a generalized GW self-energy, where vertex corrections are incorporated into W by employing the Kukkonen and Overhauser (KO) ansatz for the effective interaction between two electrons in the electron gas. By computing the KO interaction in the adiabatic local density approximation for a diverse set of conventional superconductors, and using it in the Eliashberg equations, we find that vertex corrections lead to a systematic decrease of the critical temperature (Tc), ranging from a few percent in bulk lead to more than 40% in compressed lithium. We propose a set of simple rules to identify those systems where large Tc corrections are to be expected and hence the use of the KO interaction is recommended. Our approach offers a rigorous extension of the RPA and GW methods for the prediction of superconducting properties at a negligible extra computational cost.

cond-mat.supr-con↗

arXiv2021

Why Mercury is a superconductor

Despite being the oldest known superconductor, solid mercury is mysteriously absent from all current computational databases of superconductors. In this work, we present a critical study of its superconducting properties based on state-of-the-art superconducting density-functional theory. Our calculations reveal numerous anomalies in electronic and lattice properties, which can mostly be handled, with due care, by modern ab-initio techniques. In particular, we highlight an anomalous role of (i) electron-electron correlations on structural properties (ii) spin-orbit coupling on the dynamical stability, and (iii) semicore $d$ levels on the effective Coulomb interaction and, ultimately, the critical temperature.

cond-mat.supr-con↗

arXiv2021

Superconducting Chevrel phase PbMo$_{6}$S$_{8}$ from first principles

Chevrel ternary superconductors show an intriguing coexistence of molecular aspects, large electron-phonon and electron-electron correlations, which to some extent still impedes their quantitative understanding. We present a first principles study on the prototypical Chevrel compound PbMo$_{6}$S$_{8}$, including electronic, structural and vibrational properties at zero and high pressure. We confirm the presence of an extremely strong electron-phonon coupling, linked to the proximity to a R$\overline{3}$-P$\overline{1}$ structural phase transition, which weakens as the system, upon applied pressures, is driven away from the phase boundary. A detailed description of the superconducting state is obtained by means of fully \textit{ab initio} superconducting density functional theory (SCDFT). SCDFT accounts for the role of phase instability, electron-phonon coupling with different intra- and inter-molecular phonon modes, and without any empirical parameter, and accurately reproduces the experimental critical temperature and gap. This study provides the conclusive confirmation that Chevrel phases are phonon driven superconductors mitigated, however, by an uncommonly strong Coulomb repulsion. The latter is generated by the combined effect of repulsive Mo states at the Fermi energy and a band gap in close proximity to the Fermi level. This is crucial to rationalize why Chevrel phases, in spite of their extreme electron-phonon coupling, have critical temperatures below 15~K. In addition, we predict the evolution of the superconducting critical temperature as a function of the external pressure, showing an excellent agreement with available experimental data.

cond-mat.supr-con↗

arXiv2020

A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials

Two hydrogen-rich materials, H$_3$S and LaH$_{10}$, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the solution of the hundred-year-old problem of room temperature superconductivity. The mechanism underlying superconductivity in these exceptional compounds is the conventional electron-phonon coupling. Here we describe recent advances in experimental techniques, superconductivity theory and first-principles computational methods which have made possible these discoveries. This work aims to provide an up-to-date compendium of the available results on superconducting hydrides and explain how the synergy of different methodologies led to extraordinary discoveries in the field. Besides, in an attempt to evidence empirical rules governing superconductivity in binary hydrides under pressure, we discuss general trends in the electronic structure and chemical bonding. The last part of the Review introduces possible strategies to optimize pressure and transition temperatures in conventional superconducting materials as well as future directions in theoretical, computational and experimental research.

cond-mat.supr-con↗

arXiv2019

Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride

The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a superconducting critical temperature (T$_{\text{c}}$) of 250 K [2,3] places these materials at the verge of reaching the long-dreamed room-temperature superconductivity. Electrical and x-ray diffraction measurements determined a weakly pressure-dependent T$_{\text{c}}$ for LaH$_{10}$ between 137 and 218 gigapascals in a structure with a face-centered cubic (fcc) arrangement of La atoms [3]. Here we show that quantum atomic fluctuations stabilize in all this pressure range a high-symmetry Fm-3m crystal structure consistent with experiments, which has a colossal electron-phonon coupling of $λ\sim3.5$. Even if ab initio classical calculations neglecting quantum atomic vibrations predict this structure to distort below 230 GPa yielding a complex energy landscape with many local minima, the inclusion of quantum effects simplifies the energy landscape evidencing the Fm-3m as the true ground state. The agreement between the calculated and experimental T$_{\text{c}}$ values further supports this phase as responsible for the 250 K superconductivity. The relevance of quantum fluctuations in the energy landscape found here questions many of the crystal structure predictions made for hydrides within a classical approach that at the moment guide the experimental quest for room-temperature superconductivity [4,5,6]. Furthermore, quantum effects reveal crucial to sustain solids with extraordinary electron-phonon coupling that may otherwise be unstable [7].

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