材料科学
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
The metal to insulator (MIT) transition is accompanied by huge changes in physical responses by the control and tuning of experimental parameters like doping, pressure, chemical composition, and magnetic field. Here, we study the magnetic…
In this work, we investigate the emergence of Weyl points in an inversion symmetry-breaking 1T-NiTe$_2$ system. Through first-principles calculations based on the density functional theory combined with tight-binding methods, we find three…
Chemically realistic quasi-one-dimensional (1D) materials in which Dirac fermions and highly degenerate flat bands coexist intrinsically at the Fermi level are exceedingly rare, while representing a highly desirable platform for correlated…
Understanding the mechanism of single photon emission (SPE) in two-dimensional (2D) material is an unsolved problem important for quantum optical materials and the development of quantum information applications. In 2D transition metal…
Nonrelativistic spin splitting (NRSS) challenges conventional wisdom about antiferromagnets by allowing spin-split electronic bands even in collinear orders with zero net magnetization. This sub-class of antiferromagnets, recently dubbed…
Aluminum scandium nitride (Al$_{1-x}$Sc$_x$N) is a promising material for ferroelectric devices due to its large remanent polarization, scalability, and compatibility with semiconductor technology. By doping AlN with Sc, the bonds in the…
In crystals, macroscopic technological properties such as thermal conductivity originate from the microscopic drift and scattering of phonons, commonly described by the Boltzmann Transport Equation (BTE). Despite its widespread use, the…
Many intriguing phenomena such as the wave-like hydrodynamic heat flow, the logarithmic divergence of electrical resistivity at low temperatures and microscale kirigami are driven by flexural acoustic (ZA) phonons in two-dimensional (2D)…
Halide perovskite nanocrystals are leading candidates for next-generation optoelectronics, yet the role of surface ligands in controlling their phonon dynamics remains poorly understood. These dynamics critically govern nonradiative…
Exploring and synthesizing materials with new crystal structures provides an important route to discovering exotic quantum phenomena. However, materials with unconventional lattice geometries remain largely unexplored. Here, we report the…
Calculating diffusion rates of point defects in materials typically relies on the harmonic approximation to estimate migration free energies. However, anharmonic effects can have a large impact on diffusion properties, and explicitly…
Accurate nanoscale detection of hydrogen is essential for understanding hydrogen-related phenomena in materials, yet conventional deuterium tracing is often complicated by residual background hydrogen. This study evaluates tritium as an…
We present a density functional theory investigation of the pressure dependent structural, electronic, mechanical, thermophysical, vibrational, and optical properties of the intermetallic Kagome compound ZrRe2. The calculated ground-state…
Transitioning to solid-state ultraviolet (UV) lighting is critical for reducing global energy utilization to meet net-zero targets. AlGaN-based far-UVC LEDs offer a mercury-free, energy-efficient alternative to conventional mercury lamps,…
Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…
The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron x-ray diffraction, and density functional theory (DFT)…
Rutile RuO$_2$ has been proposed as an altermagnet, but its bulk magnetic ground state is still under debate because density-functional calculations give conflicting predictions. Using fixed-node diffusion quantum Monte Carlo, we find that…
We use first-principles calculations to investigate the crystal and electronic structure of the hybrid bilayer-trilayer Ruddlesden-Popper (RP) nickelate La$_7$Ni$_5$O$_{17}$ under hydrostatic pressure and biaxial compressive strain. By…