496 citations · 5k across the 81 of their papers we have counts for
84 papers
Quantum geometry and critical temperature enhancement in MgB superconductivity
Yi Jiang, Haoyu Hu, Dumitru Călugăru +13
MgB, a phonon-mediated superconductor with record-high critical temperature K, is revisited to obtain a comprehensive theory of electrons, phonons, and their cou…
Flat band driven competing charge and spin instabilities in the altermagnet CrSb
A. Korshunov, M. Alkorta, C. -Y. Lim +8
The confinement of electronic wavefunctions in momentum space can give rise to flat electronic bands, where the quenching of kinetic energy enhances the density of states and ampli…
Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics
Hao Gao, Yue-Wen Fang, Ion Errea
First-principles based crystal structure prediction (CSP) methods have revealed an essential tool for the discovery of new materials. However, in solids close to displacive phase t…
Soft Mode Origin of Charge Ordering in Superconducting Kagome CsVSb
Philippa Helen McGuinness, Fabian Henssler, Manex Alkorta +12
Charge-density-wave (CDW) order and superconductivity coexist in the kagome metals AVSb (A=K, Cs, Rb), raising fundamental questions about the mechanisms driving their inte…
First-order phase transition driven by competing charge-order fluctuations in 1T'-TaTe
S. K. Mahatha, A. Kar, J. Corral-Sertal +20
First-order phase transitions, characterized by a discontinuous change in the order parameter, are intriguing phenomena in condensed matter physics. However, the underlying, materi…
A Comprehensive Study on APdH: From Ambient to High Pressure
Zahra Alizadeh, Yue-Wen Fang, Ion Errea +1
We present a comprehensive first--principles study of the structural stability and superconducting behavior of LiPdH under high pressure. Using random structure searching a…
Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
Antonio Sanna, Tiago F. T. Cerqueira, Ekin Dogus Cubuk +2
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…
Simphony: A full tight-binding package for lattice vibrations and topological phonon analysis
Francesc Ballester, Ion Errea, Maia G. Vergniory
Simphony is an open-source software package designed for the topological analysis of lattice vibrations based on Wannier tight-binding models. Its primary function is to classify t…
Superconductivity in RbH at low pressures: an \emph{ab initio} study
Đorđe Dangić, Manex Alkorta, Yuewen Fang +1
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their pr…
Real-space understanding of electron-phonon coupling in superconducting hydrides
Trinidad Novoa, Francesco Belli, Raffaello Bianco +2
Electron-phonon coupling is at the origin of conventional superconductivity, enabling the pairing of electrons into Cooper pairs. The electron-phonon matrix elements depend on the…
Symmetry-broken ground state and phonon mediated superconductivity in Kagome CsVSb
Manex Alkorta, Martin Gutierrez-Amigo, Ðorđe Dangić +4
The newly discovered family of non-magnetic Kagome metals AVSb (A=K,Rb,Cs) provides a unique platform for exploring the interplay between charge density wave (CDW) order, s…
Emergent chirality and enantiomeric selectivity in layered NbOX crystals
Martin Gutierrez-Amigo, Claudia Felser, Ion Errea +1
The spontaneous emergence of chirality in crystalline solids has profound implications for electronic, optical, and topological properties, making the control of chiral phases a ce…
Long-range electron coherence in Kagome metals
Chunyu, Guo, Kaize Wang +17
The wave-like nature of electrons lies at the core of quantum mechanics, distinguishing them from classical particles. Landmark experiments have revealed phase coherence of mobile…
The Maximum of Conventional Superconductors at Ambient Pressure
Kun Gao, Tiago F. T. Cerqueira, Antonio Sanna +6
The theoretical maximum critical temperature () for conventional superconductors at ambient pressure remains a fundamental question in condensed matter physics. Through analys…
From superconductivity to non-superconductivity in LiPdH: a first principle approach
Zahra Alizadeh, Yue-Wen Fang, Ion Errea +1
The layered structure of LiPdH was theoretically suggested to be a superconductor as a result of its larger electron-phonon coupling constant compared to that of PdH. However, the…
A chemical bonding based descriptor for predicting the impact of quantum nuclear and anharmonic effects on hydrogen-based superconductors
Francesco Belli, Eva Zurek, Ion Errea
Quantum nuclear effects (QNEs) can significantly alter a material's crystal structure and phonon spectra, impacting properties such as thermal conductivity and superconductivity. H…
Broad Spectral Tuning of Ultra-Low Loss Polaritons in a van der Waals Crystal by Intercalation
Javier Taboada-Gutiérrez, Gonzalo Álvarez-Pérez, Jiahua Duan +17
Phonon polaritons (PhPs) -- light coupled to lattice vibrations -- in polar van der Waals (vdW) crystals are promising candidates for controlling the flow of energy at the nanoscal…
The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates
Wenbo Zhao, Ying Sun, Jiaxiang Li +8
Metal-stuffed BC compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temper…
Quantum Anharmonic Effects on the Superconductivity of I-43m CH4-H3S at High Pressures: a First-Principles Study
Pugeng Hou, Francesco Belli, Tiange Bi +2
Making use of first-principles calculations we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of I-43m CH…
Superconductivity in barium hydrides via incorporation of light elements
Yue-Wen Fang, Ion Errea
Barium hydrides are of interest for their potential in both ionic conductivity and superconductivity. Recently, a superconducting hydride BaH containing H and H${_3}^{-1…
Ambient pressure high temperature superconductivity in RbPH facilitated by ionic anharmonicity
Đorđe Dangić, Yue-Wen Fang, Tiago F. T. Cerqueira +3
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH…
Lattice thermal conductivity in the anharmonic overdamped regime
Đorđe Dangić, Giovanni Caldarelli, Raffaello Bianco +2
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian linesh…
Directionally Locked Heteroepitaxy with a Structurally Modulated van der Waals Material
Nitish Mathur, Guangming Cheng, Francesc Ballester +17
Precise orientation of symmetry-mismatched epilayers on van der Waals (vdW) substrates via heteroepitaxy has commonly been achieved through surface treatment processes to accommoda…
Unveiling the Mechanism of Phonon-Polariton Damping in α-MoO_3
Javier Taboada-Gutiérrez, Yixi Zhou, Ana I. F. Tresguerres-Mata +14
Phonon polaritons (PhPs) (light coupled to lattice vibrations) in the highly anisotropic polar layered material molybdenum trioxide (α-MoO_3) are currently the focus of intense res…