Related papers: Evolutionary optimization of a charge transfer ion…
Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO$_2$ polymorphs, $I4_1/amd$ and Cmcm, are identified as promising cathode materials for sodium-ion batteries. Both phases exhibit…
Reduction in metal-oxide thin films has been suggested as the key mechanism responsible for forming conductive nanofilaments within solid-state memory devices, enabling their resistive switching capacity. The quantitative spatial…
Combining the efficiency of semi-empirical potentials with the accuracy of quantum mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly advanced atomistic modeling in computational materials science and…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Memristive devices have gained significant attention for their potential in next-generation non-volatile memory and neuromorphic computing architectures. Among emerging candidates, transition metal oxides have proven particularly promising.…
Tunable optical material properties enable novel applications in both versatile metamaterials and photonic components including optical sources and modulators. Transparent conductive oxides (TCOs) are able to highly tune their optical…
In this paper, we present ab initio computer models of Cu-doped amorphous Ta2O5 , a promising candidate for Conducting Bridge Random Access Memory (CBRAM) memory devices, and study the structural, electronic, charge transport and…
As data-centric computing advances, energy-efficient interconnects are increasingly critical for AI-driven systems. Traditional metal conductors face severe limitations at nanoscale due to increased resistivity from surface scattering. In…
Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…
Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However,…
Aside from recent advances in artificial intelligence (AI) models, specialized AI hardware is crucial to address large volumes of unstructured and dynamic data. Hardware-based AI, built on conventional complementary metal-oxidesemiconductor…
Amorphous films of tantalum oxide (Ta2O5) are widely applied to build highly reflective mirrors used in interferometric gravitational wave detectors, such as the Laser Interferometer Gravitational Wave Observatory (LIGO). Despite a large…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
Barium titanate (BTO) is a representative perovskite oxide that undergoes three first-order ferroelectric phase transitions related to exceptional functional properties. In this work, we develop two atomic cluster expansion (ACE) models for…
Superconductivity at oxide interfaces has intrigued researchers for decades, yet the underlying pairing mechanism remains elusive. Here we demonstrate that proximity to a ferroelectric quantum critical point dramatically enhances…
Neuromorphic hardware facilitates rapid and energy-efficient training and operation of neural network models for artificial intelligence. However, existing analog in-memory computing devices, like memristors, continue to face significant…
Scalable, high-speed, small-footprint photonic switching platforms are essential for advancing optical communication. An effective optical switch must operate at high duty cycles with fast recovery times, while maintaining substantial…
Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO${}_2$ interface has been a challenge. It is well-known that there is a great…
An attractive class of materials for photo(electro)chemical reactions are hybrids based on semiconducting metal oxides and nanocarbons (e.g. carbon nanotubes (CNT), graphene), where the nanocarbon acts as a highly-stable conductive scaffold…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…