output
20062026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing cond-mat.mtrl-sciShow all

149 papers · 1 filter

cond-mat.mtrl-sci2026

Elastic properties of cubic silicon carbide with Si vacancies

Carlos P. Herrero, Eduardo R. Hernandez, Gabriela Herrero-Saboya

We investigate how silicon vacancies modify the elastic response and mechanical stability of cubic 3C-SiC. Our approach employs path-integral molecular dynamics simulations, includ…

cond-mat.mtrl-sci2026

Emergent surface resonance from charge density wave symmetry breaking in TiSe2

Turgut Yilmaz, Yi Sheng Ng, Muhammad Awais Fiaz +13

Surface confined electronic states provide a fertile ground for discovering emergent phenomena that have no counterpart in the bulk, offering new routes to manipulate correlations,…

cond-mat.mtrl-sci2026

Automated Spin-Assisted Layer-by-Layer Epitaxy Produces Highly Oriented Mixed-Linker MOF Thin Films

Eleonora Afanasenko, Benedetta Marmiroli, Behnaz Abbasgholi-NA +11

Control over crystallographic orientation in metal-organic framework (MOF) thin films is crucial for exploiting their anisotropic properties in sensing, catalysis, and separation.…

cond-mat.mtrl-sci2025

Valence Modifications in Hygroscopic VI3 Degraded Crystals via Soft X-Ray Synchrotron Radiation

A. De Vita, V. Polewczyk, G. Panaccione +1

Among van der Waals crystals, transition metal trihalide VI3 has driven attention for its magnetic and orbital properties. However, its chemical instability under ambient condition…

cond-mat.mtrl-sci2025★ 1 cited

Magnon-Magnon Interaction Induced by Dynamic Coupling in a Hybrid Magnonic Crystal

Rawnak Sultana, Mojtaba Taghipour Kaffash, Gianluca Gubbiotti +3

We report a combined experimental and numerical investigation of spin-wave dynamics in a hybrid magnonic crystal consisting of a CoFeB artificial spin ice (ASI) of stadium-shaped n…

cond-mat.mtrl-sci2025★ 1 cited

Intrinsic nonlinear Hall effect beyond Bloch geometry

Raffaele Resta

The theory of the intrinsic Hall effect, both linear and nonlinear, is rooted in a geometry which is defined in the Bloch-vector parameter space; the formal expressions are mostly…

cond-mat.mtrl-sci2025★ 2 cited

Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties

Carlos P. Herrero, Eduardo R. Hernandez, Gabriela Herrero-Saboya +1

Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostat…

cond-mat.mtrl-sci2025

Magnetic Ordering in Moiré Graphene Multilayers from a Continuum Hartree+U Approach

Christopher T. S. Cheung, Valerio Vitale, Lennart Klebl +5

Recently, symmetry-broken ground states, such as correlated insulating states, magnetic order and superconductivity, have been discovered in twisted bilayer graphene (tBLG) and twi…

cond-mat.mtrl-sci2025

Moiré-resonant surface state in ultrathin RuO

Philipp Keßler, Andreas Feuerpfeil, Armando Consiglio +9

RuO has emerged as a prototypical candidate for altermagnetism. In the face of daunting evidence for magnetic order in the bulk, the focus naturally shifted to surfaces and ult…

cond-mat.mtrl-sci2025★ 5 cited

Novel structures of Gallenene intercalated in epitaxial Graphene

Emanuele Pompei, Katarzyna Skibińska, Giulio Senesi +8

The creation of atomically thin layers of non-exfoliable materials remains a crucial challenge, requiring the development of innovative techniques. Here, confinement epitaxy is exp…

cond-mat.mtrl-sci2025★ 3 cited

Nonadiabatic quantum geometry and optical conductivity

Raffaele Resta

The ground-state quantum geometry is at the root of several static and adiabatic properties, while genuinely dynamic properties are routinely addressed via Kubo formulae, whose ess…

cond-mat.mtrl-sci2025

Monolayer control of spin-charge conversion in van der Waals heterostructures

K. Abdukayumov, O. Paull, M. Mičica +25

The diversity of 2D materials and their van der Waals (vdW) stacking presents a fertile ground for engineering novel multifunctional materials and quantum states of matter. This pe…

cond-mat.mtrl-sci2024★ 67 cited

Measurements of the quantum geometric tensor in solids

Mingu Kang, Sunje Kim, Yuting Qian +15

Understanding the geometric properties of quantum states and their implications in fundamental physical phenomena is at the core of modern physics. The Quantum Geometric Tensor (QG…

cond-mat.mtrl-sci2024★ 4 cited

An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems

Xuejun Gong, Andrea Dal Corso

We present an alternative GPU acceleration for plane waves pseudopotentials electronic structure codes designed for systems that have small unit cells but require a large number of…

cond-mat.mtrl-sci2024★ 5 cited

High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case

Xuejun Gong, Andrea Dal Corso

We present a systematic ab initio study of the temperature and pressure dependent thermoelastic properties of hcp beryllium within the quasi-harmonic approximation (QHA). The accur…

cond-mat.mtrl-sci2024★ 8 cited

Three-dimensional nanoscale control of magnetism in crystalline Yttrium Iron Garnet

Valerio Levati, Matteo Vitali, Andrea Del Giacco +22

The exceptional magnetic, optical and phononic properties of Yttrium Iron Garnet (YIG) make it unique for spin-wave based and photonic applications. Yet, nanostructuring crystallin…

cond-mat.mtrl-sci2024★ 2 cited

Thermal treatment effects on PMN-0.4PT/Fe multiferroic heterostructures

Deepak Dagur, Alice Margherita Finardi, Vincent Polewczyk +10

Multiferroic heterostructures have gained in recent years a renewed role in spintronic applications due to their possibility in controlling the magnetic properties via interfacial…

cond-mat.mtrl-sci2024★ 3 cited

Discovery of Novel Silicon Allotropes with Optimized Band Gaps to Enhance Solar Cell Efficiency through Evolutionary Algorithms and Machine Learning

Mostafa Yaghoobi, Mojtaba Alaei, Mahtab Shirazi +2

In the pursuit of advancing solar energy technologies, this study presents 20 direct and quasi-direct band gap silicon crystalline semiconductors that satisfy the Shockley-Queisser…

cond-mat.mtrl-sci2024★ 12 cited

Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure

Xuejun Gong, Andrea Dal Corso

We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vib…

cond-mat.mtrl-sci2024★ 6 cited

Nuclear quantum effects in structural and elastic properties of cubic silicon carbide

Carlos P. Herrero, Rafael Ramirez, Gabriela Herrero-Saboya

Silicon carbide, a semiconducting material, has gained importance in the fields of ceramics, electronics, and renewable energy due to its remarkable hardness and resistance. In thi…

cond-mat.mtrl-sci2024★ 2 cited

Giant Rashba-Splitting of One-Dimensional Metallic States in Bi Dimer Lines on InAs(100)

Polina M. Sheverdyaeva, Gustav Bihlmayer, Silvio Modesti +12

Bismuth produces different types of ordered superstructures on the InAs(100) surface, depending on the growth procedure and coverage. The (2x1) phase forms at completion of a Bi mo…

cond-mat.mtrl-sci2024★ 6 cited

Uncovering the lowest thickness limit for room-temperature ferromagnetism of CrTe

Sandeep Kumar Chaluvadi, Shyni Punathum Chalil, Anupam Jana +14

Metallic ferromagnetic transition metal dichalcogenides have emerged as important building blocks for scalable magnonics and memory applications. Downscaling such systems to the ul…

cond-mat.mtrl-sci2024★ 3 cited

Evidence of temperature-dependent interplay between spin and orbital moment in van der Waals ferromagnet VI3

A. De Vita, R. Sant, V. Polewczyk +7

Van der Waals materials provide a versatile toolbox for the emergence of new quantum phenomena and the fabrication of functional heterostructures. Among them, the trihalide VI3 sta…

cond-mat.mtrl-sci2024★ 13 cited

Uniaxial strain tuning of charge modulation and singularity in a kagome superconductor

Chun Lin, Armando Consiglio, Ola Kenji Forslund +17

Tunable quantum materials hold great potential for applications. Of special interest are materials in which small lattice strain induces giant electronic responses. The kagome comp…