Dislocations in third-generation semiconductor gallium nitride (GaN) have always been a subject of intense study. Here, we investigate the core structures and electronic properties of prismatic edge dislocations in wurtzite GaN using a combination of the discrete Peierls theory and first-principles calculations. We identify four primary analytical core configurations, some of which exhibit reconstruction. Stable glide dislocations are found to be dangling-bond-free, whereas shuffle dislocations typically possess dangling bonds yet exhibit limited electronic activity. Different shuffle-type cores show similar electronic properties, consistent with their structural similarities. The intermediate states during glide dislocation motion may significantly influence GaN’s electronic behavior. This work validates the accuracy of our combined theoretical and computational approach for atomic-scale dislocation characterization and establishes a foundation for dislocation engineering in high-performance GaN devices.

Tantalum is extensively used in inertial confinement fusion research for targets in radiation transport experiments, hohlraums in magnetized fusion experiments, and lining foams for hohlraums to suppress wall motions. To comprehend the physical processes associated with these applications, detailed information regarding the ionization composition and electrical conductivity of tantalum plasma across a wide range of densities and temperatures is essential. In this study, we calculate the densities of ionization species and the electrical conductivity of partially ionized, nonideal tantalum plasma based on a simplified theoretical model that accounts for high ionization states up to the atomic number of the element and the lowering of ionization energies. A comparison of the ionization compositions between tantalum and copper plasmas highlights the significant role of ionization energies in determining species populations. Additionally, the average electron–neutral momentum transfer cross-section significantly influences the electrical conductivity calculations, and calibration with experimental measurements offers a method for estimating this atomic parameter. The impact of electrical conductivity in the intermediate-density range on the laser absorption coefficient is discussed using the Drude model.

Lithium cobalt oxide (LiCoO₂) is a widely used cathode material whose mechanical behavior under pressure is increasingly relevant to cell manufacturing and extreme-environment applications. Yet a coordinated understanding of how hydrostatic pressure simultaneously affects its structural, elastic, and vibrational properties has been lacking. Here, we employ first-principles DFT-GGA-PBE calculations to investigate the structure, elastic constants and moduli, and phonon band structure of $R\overline{3}m$ LiCoO₂ under hydrostatic pressure from 0 to 50 GPa. The in-plane and interlayer lattice parameters contract anisotropically, with the c-axis showing greater compliance; our computed $c/a$ evolution reproduces the experimentally observed decreasing trend, lying systematically ∼2% below the convergent experimental datasets over the experimentally covered pressure range, with the deviation narrowing toward the highest experimentally covered pressures. All six independent pressure-corrected elastic constants increase monotonically and satisfy the Born stability criteria over the full pressure range. The polycrystalline bulk modulus more than doubles from 0 to 50 GPa, while the Young’s and shear moduli increase by 27–37%, with zero-pressure values ($B_{\mathrm{H}}=144.76$ GPa, $E_{\mathrm{H}}=214.65$ GPa, $G_{\mathrm{H}}=85.66$ GPa) in good agreement with pulse–echo and nanoindentation measurements. Phonon frequencies exhibit a systematic blueshift, with the highest-frequency optical modes hardening at an average rate of 0.102 THz/GPa, and remain real across the entire Brillouin zone, confirming the dynamical stability of the $R\overline{3}m$ phase. The correlated hardening of elastic moduli and phonon frequencies is consistent with pressure-induced bond shortening and the associated strengthening of the interatomic interactions, as evidenced by the monotonic contraction of the Co–O and Li–O bonds (by 4.1% and 9.7%, respectively, over the full pressure range). These results provide a quantitative benchmark for the mechanical behavior of layered oxide cathodes under pressure and offer a reference for related materials.