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Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
Uranium dioxide has been widely used as a nuclear fuel in commercial light water reactors due to its high uranium density and chemical stability. However, its relatively low thermal conductivity is not optimal from the viewpoints of fuel…
Aluminum oxide (alumina, Al$_2$O$_3$) exists in various structures and has broad industrial applications. While the crystal structure of $\alpha$-Al$_2$O$_3$ is well-established, those of transitional aluminas remain highly debated. In this…
Nuclear magnetic resonance (NMR) measurements on the $^{195}$Pt nucleus in an aligned powder of the moderately heavy-fermion material U2PtC2 are consistent with spin-triplet pairing in its superconducting state. Across the superconducting…
Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
We study the competing phases and the phase transition phenomena in an effective spin-orbital coupled model derived for pyroxene titanium oxides ATiSi2O6 (A=Na, Li). Using the mean-field-type analysis and the numerical quantum transfer…
An experiment demonstrating the quantum simulation of a spin-lattice Hamiltonian is proposed. Dipolar interactions between nuclear spins in a solid state lattice can be modulated by rapid radio-frequency pulses. In this way, the effective…
Titanium MXenes are two-dimensional inorganic structures composed of titanium and carbon or nitrogen elements, with distinctive electronic, thermal and mechanical properties. Despite the extensive experimental investigation, there is a…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
We study finite temperature properties of a generic spin-orbital model relevant to transition metal compounds, having coupled quantum Heisenberg-spin and Ising-orbital degrees of freedom. The model system undergoes a phase transition,…
Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking…
Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom challenges conventional first-principles approaches. We introduce…
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO$_2$ without the use of \textit{ab…
Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately…
The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT)…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions…