相关论文: Theory of transformation-mediated twinning
Material decomposition refers to using the energy dependence of material physical properties to differentiate materials in a sample, which is a very important application in computed tomography(CT). In propagation-based X-ray phase-contrast…
The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…
Careful first-principles density functional calculations reveal the importance of hexagonal versus cubic stacking of closed packed planes of Pd as far as local magnetic properties are concerned. We find that, contrary to the stable face…
Atomically thin semiconductors exhibit tunable exciton resonances that can be harnessed for dynamic manipulation of visible light in ultra-compact metadevices. However, the rapid nonradiative decay and dephasing of excitons at room…
Defect engineering of two-dimensional materials routinely produces local magnetic moments, yet itinerant half-metallic ferromagnetism remains elusive -- experiments frequently yield paramagnetic insulators. We resolve this paradox for…
We construct a metamaterial from radio-frequency harmonic oscillators, and find two topologically distinct phases resulting from dissipation engineered into the system. These phases are distinguished by a quantized value of bulk energy…
Following demands for materials with peculiar transport properties, e.g. in magnetoelectronics or thermoelectrics, there is a need for materials modeling at the quantum-mechanical level. We combine density-functional with various…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
The Moir\'e patterns generated by altering the structural parameters in a two or more layers of periodic materials, including single-layer structure, interlayer stacking, and twisting parameters, exhibit prosperous topological physical…
Materials which can undergo extremely fast displacive transformations as well as very slow diffusive transformations are studied using a Ginzburg-Landau framework to understand the physics behind microstructure formation and…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
Exchange-coupling between soft- and hard-magnetic phases plays an important role in the engineering of novel magnetic materials. To achieve exchange coupling, a two-phase microstructure is necessary. This interface effect is further…
Solid-state spin defects are attractive candidates for developing quantum sensors and simulators. The spin and charge degrees of freedom in large defect ensembles are a promising platform to explore complex many-body dynamics and the…
Macroscopic arrays of highly crystalline nanocarbons offer the possibility of modifying the electronic structure of their low dimensional constituents, for example through doping, and studying the resulting collective bulk behaviour.…
We develop a theory of superconducting pairing in low-density Strontium titanate due to quadratic coupling of electron density to soft transverse optical phonons. It leads to static attractive potential between electrons which decay length…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
We report that atomic-layer alloying (intermixing) at a Pt/Co interface can increase, by approximately 30%, rather than degrade the interfacial spin transparency, and thereby strengthen the efficiency of the dampinglike spin-orbit torque…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
Theory and simulations of simultaneous chemical demixing and phase ordering are performed for a mixed order parameter system with an isotropic-isotropic (I-I) phase separation that is metastable with respect to an isotropic-nematic (I-N)…
It is shown that the double exchange Hamiltonian, with weak antiferromagnetic interactions, has a rich variety of first order transitions between phases with different electronic densities and/or magnetizations. For band fillings in the…