Materials Science
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…
The discovery of femtosecond laser-induced ultrafast demagnetization in 1996 opened a new field, femtomagnetism, in which magnetic order can be quenched on timescales shorter than a picosecond. This seminal observation revealed that angular…
We demonstrate the applicability of large-angle convergent-beam electron diffraction (LACBED) for Burgers vector determination in monoclinic $\beta$-Ga$_2$O$_3$. The inner product $g \cdot b$ in this non-orthogonal system can be evaluated…
Wurtzite ferroelectrics such as scandium-doped aluminum nitride (AlScN) are promising for next-generation memory because of their compatibility with semiconductor processes and strong spontaneous polarization. Ferroelectric switching in…
Crystalline defects are generally regarded as static phonon scatterers that irreversibly suppress thermal transport. Here we show that elastic strain can dynamically and reversibly reorganize dislocation ensembles and strongly modify heat…
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…
Kohn-Sham (KS) eigenvalues are routinely compared with angle-resolved photoemission (ARPES) and used as input for many-body methods, yet density functional theory (DFT) assigns them no physical meaning. For alkali and alkaline-earth metals,…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
Electronic band structures and the Fermi energy provide essential information for understanding the electronic properties of solids. In semiconductors, the Fermi energy level is determined by the donor and acceptor concentrations. For…
We theoretically show that energy absorption in crystalline silicon can be controlled by two-color femtosecond double-pulse irradiation, in which two temporally separated pulses with different wavelengths interact sequentially with the…
Architected metamaterials like foams and lattices exhibit complex responses governed by microstructural instabilities, localization, and phase-transition-like phenomena. Their behavior is further affected by heterogeneities inherent in…
Sol-gel synthesis is a wet-chemical processing route for the fabrication of functional materials offering control over composition, morphology, and microstructure at relatively low processing temperatures compared to conventional…
Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The {\mu}m mesoscale is also the size which can be observed directly under an optical microscope, bridging the atomistic…
The interplay between magnetism and electronic topology offers a powerful route to realizing emergent quantum phases. Here, we show that Zn substitution in the layered compound EuMn$_2$Sb$_2$ drives a transition from a C-type…