Materials Science
The product of two Cartesian quaternions can be written as a quadratic form based on a 4x4 matrix made of the symbols 1,i,j,k where i,j,k are imaginary numbers introduced by Hamilton. We generalized this matrix to non-Cartesian bases, and…
We establish a theoretical framework for the dynamics of a lattice of ions in a mean-field approach, where anharmonicity is included via self-consistency. In this picture, the many-body dynamics of a system of $N$ atoms in three dimensions…
Single crystals of cubic boron nitride (cBN) exceeding 10 mm in size were grown by the high-pressure high-temperature (HPHT) temperature-gradient method using a Ni-Cr-based solvent catalyst. Compared with the previously reported maximum…
We introduce a method for calculating X-ray thermal diffuse scattering based on the three-dimensional difference pair distribution function (3D-dPDF). Within the harmonic approximation the method is exact, as it includes all orders of…
Polaron ground states and finite-temperature dynamics remain challenging to simulate because existing methods struggle to combine nonperturbative accuracy, systematic improvability, and scalability from models to materials-specific…
All-two-dimensional magnetic tunnel junctions promise atomically sharp interfaces, yet the role of interface-induced states in their spin transport is not fully understood. Here, we theoretically investigate spin-dependent transport in van…
Established routes to structural chirality in inorganic crystals depend on symmetry-lowering atomic displacements of an achiral parent structure. We show that chirality can instead be forced by the ordering of two anion species over the…
Ultraviolet-range GaN/b-Ga2O3 heterostructures were fabricated and investigated in both planar and nanowire geometries using pulsed laser deposition and reactive magnetron sputtering from a liquid gallium target for b-Ga2O3 deposition,…
We present a novel exchange correlation functional, C09x-PBEc, which combines C09 exchange with PBE correlation, to accurately model the ferroelectric properties of perovskites while retaining the computational efficiency of GGA…
We propose a phase field model of a macrocracked single crystal in which the crack and the geometrically necessary dislocations descend from a single energy functional. Energy minimization alone then decides dislocation nucleation, through…
Phonon angular momentum induces an effective magnetic field, a phenomenon called phono-magnetic effect, which has been measured to vary significantly in size. Here, we compare three approaches for deriving the effective magnetic field of a…
Defect engineering in two-dimensional semiconductors has primarily focused on controlling the nature and concentration of atomic defects. Here, we show that the spatial arrangement of defects can be equally decisive in determining…
Lead-free double perovskites are among the rapidly developing next-generation solar cell technologies, providing the required low toxicity, stability, as well as high optoelectronic potential. So far, experimentally prepared lead-free…
The demand for novel self-powering and sustainable electronics requires major efforts in identifying new advanced materials for nano-applications. MXene have gathered attention due to their electronic and mechanical properties, however,…
Lithium lanthanum zirconate (LLZO) garnets are among the most promising solid electrolytes for next-generation batteries owing to their high ionic conductivity, chemical stability, and compatibility with lithium metal. Raman spectroscopy is…
The mechanical properties of ceramics under extreme conditions directly impact applications ranging from shielding spacecrafts, designing plasma facing materials in nuclear fusion to understanding the rheology of deep planetary interiors.…
The magnetoelectric (ME) effect provides a promising pathway for controlling magnetic functionalities using electric fields. While first-principles methods for the static linear ME response are well established, comparable approaches for…
Magnetic vortices in individual nanoparticles are fundamental spin structures that govern the properties of next-generation magnetic devices and biomedical applications. However, directly imaging their complete structure, from the…
Layered IV-VI semiconductors such as GeSe exhibit strong in-plane optical anisotropy, making them promising candidates for polarization-sensitive photonic devices. However, realizing these properties in scalable platforms requires…
Given the predominant role of inter-particle physicochemical forces in governing clay behavior, researchers have increasingly utilized coarse-grained molecular dynamics (CGMD) simulations. However, inter-particle friction has been…