材料科学
Herein, we conduct a comprehensive investigation of Hexa-graphyne (HXGY), a planar carbon allotrope formed by distorted hexagonal and rectangular rings incorporating sp and sp$^2$-hybridized carbon atoms. First-principles calculations…
We present a systematic study of bound relations between different electronic properties of magnetic crystals: electron density, effective mass, orbital magnetization, localization length, Chern invariant, and electric susceptibility. All…
Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifically trained on alloy compositions, temperatures, and their…
Quasiparticle condensates are among the most spectacular solid-state manifestations of quantum physics. Coupling macroscopic real-space wave functions to additional degrees of freedom, such as the electron spin, would add valuable control…
In solid acid solid electrolytes CsH$_2$PO$_4$ and CsHSO$_4$, mechanisms of fast proton conduction have long been debated and attributed to either local proton hopping or polyanion rotation. However, the precise role of polyanion rotation…
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…
This research aims to identify an alternative solution for the Nd$_2$Fe$_{14}$B magnet in light of the scarcity of rare earth (RE) resources. The investigation uses density functional theory (DFT) calculations to assess the effect of…
NIMS-OS (NIMS Orchestration System) is a Python library created to realize a closed loop of robotic experiments and artificial intelligence (AI) without human intervention for automated materials exploration. It uses various combinations of…
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…
Electron backscatter diffraction is a powerful tool for mapping crystallographic microstructures. However, the primary crux to improving orientation accuracy and applying the technique to challenging materials lies in the correct…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
This study investigates the lithium conversion behavior of a hydrogen storage material based on vanadium oxide added magnesium hydride. To understand the chemical interaction between vanadium oxide and magnesium hydride, detailed X ray…
Electrical control of spin and magnetic sublattice degrees of freedom is essential for multifunctional and low-power spintronic devices. Bipolar altermagnetic semiconductors (BAMSs)-characterized by opposite spin polarizations at the…
In this work, a comprehensive first-principles investigation of the structural, hydrogen storage potential, electronic, elastic, mechanical, thermophysical, superconducting, and optical properties of Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) hydrides…
Platinum (Pt) is widely used for carrier-lifetime control in silicon power devices, yet the microscopic nonradiative recombination mechanism of the substitutional platinum ($\text{Pt}_\text{Si}$) dopant remains debated. Using…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
Accurate bandgap prediction is crucial for semiconductor applications, yet machine learning models trained on computational data often struggle to generalize to experimental bandgap measurements. Challenges related to data fidelity, domain…
We present a first-principles investigation of the electronic structure of the inversion-symmetry-broken spin-orbit-coupled metal candidate PbRe$_2$O$_6$. Our calculations reveal that the Fermi surfaces derived from the $d_{yz}$ and…
High-harmonic generation is a sensitive all-optical probe of symmetry and electron dynamics in solids. Here, we use first-principles time-dependent density functional theory (TDDFT) to study high-harmonic generation in T$_d$-WTe$_2$, a…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…