相关论文: Exploring and machine learning structural instabil…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
By performing density functional theory-based ab-initio calculations, Raman active phonon modes of novel single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding…
We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based…
When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…
We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…
In idealized models of a quantum register and its environment, quantum information can be stored indefinitely by encoding it into a decoherence-free subspace (DFS). Nevertheless, perturbations to the idealized register-environment coupling…
Recent theoretical studies have predicted magnetic states for Ru and Os in the body centered tetragonal structure (bct) with c/a < 1. In this study, we present first principles calculations of the phonon dispersion for ferromagnetic Ru- and…
We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…
Advances in creating stable dipolar Bose systems, and ingenious box traps have generated tremendous interest. Theory study of dipolar bosons at finite temperature (T) has been limited. Motivated by these, we study 2D dipolar bosons at…
EuM2As2 (M = Zn, Cd, In, Sn etc.) is an excellent material system for studying topological properties, which can be easily tuned by magnetism involved. Theoretical calculations predict gapped and flat bands in EuZn2As2 but gapless structure…
Strain engineering is a powerful tool for tuning the electronic, magnetic, and topological properties of two-dimensional (2D) materials and thin films - particularly at high values of strain (>3%) where many electronic, magnetic, and…
Understanding of fundamental physics of plasmonic instabilities is the key issue for the design of a new generation of compact electronic devices required for numerous THz applications. Variable width plasmonic devices have emerged as…
We study the mechanical response of a dislocation-free 2D crystal under homogenous shear using a new mesoscopic approach to crystal plasticity, a Landau-type theory, accounting for the global invariance of the energy in the space of strain…
Modern machine learning techniques have been extensively applied to materials science, especially for property prediction tasks. A majority of these methods address scalar property predictions, while more challenging spectral properties…
Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…
Room temperature phonon dynamics in crystals of the high-Tc superconductor Bi2Sr2CaCu2O(8+delta) were probed using Brillouin light scattering spectroscopy. Eight distinct acoustic modes were observed and identified, including two…
We present a comprehensive theory of the Dyakonov-Shur (DS) plasma instability in current-biased graphene transistors. Using the hydrodynamic approach, we derive equations describing the DS instability in the two-dimensional electron fluid…
Conversion of mechanical forces to electric signal is possible in non-centrosymmetric materials due to linear piezoelectricity. The extraordinary mechanical properties of two-dimensional materials and their high crystallinity make them…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
New ultra-hard rhombohedral B2N2 and BC2N - or hexagonal B6N6 and B3C6N3 - are derived from 3R graphite based on crystal chemistry rationale schematizing a mechanism for 2D => 3D transformation. Full unconstrained geometry optimizations…