相关论文: Half-Heusler semiconductors as piezoelectrics

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

Disordered hyperuniform dispersions are exotic amorphous two-phase materials characterized by an anomalous suppression of long-wavelength volume-fraction fluctuations, endowing them with novel physical properties. While such unusual…

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…

The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…

We devised a general heterogeneous microstructural design methodology applied to a specific material system, elasto-electro-active piezoelectric ceramic embedded plastics, which has great potential in sensing, 5G communication, and energy…

We report the synthesis and characterization of a novel class of ionic semiconductor materials- inorganic chalcogenide perovskites. Several different compounds including BaZrS3, CaZrS3, SrTiS3 and SrZrS3 were synthesized by high temperature…

We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded…

We present a formulation for high-order generalized periodicity conditions in the context of a high-order electromechanical theory including flexoelectricity, strain gradient elasticity and gradient dielectricity, with the goal of studying…

Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…

Thermoelectric properties of Half Heusler alloys are predicted by adopting an ensemble modelling approach, specifically the stacking model integrated using Random Forest and XGBoost scheme. Leveraging a diverse dataset encompassing thermal…

In semiconductor spintronics, the generation of highly spin-polarized carriers and the efficient probe of spin order (due to strong ferromagnetism) -- at or above room temperature -- are crucial because it allows for the design of…

Superconducting circuits offer tremendous design flexibility in the quantum regime culminating most recently in the demonstration of few qubit systems supposedly approaching the threshold for fault-tolerant quantum information processing.…

Reconfigurable magnetic tunnel diodes and transistors are a new concept in spintronics. The realization of such a device requires the use of materials with unique spin-dependent electronic properties such as half-metallic magnets (HMMs) and…

The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…

Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials databases has fundamentally expanded the choices of industries such as materials…

Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…

Taking into account Goodenough's superexchange rules, including both full structural relaxation and spin-orbit coupling, and checking strong correlation effects, we look for compensated half metals within the class of oxide double…

The solubility and diffusivity of hydrogen in disordered Pd1-xCux alloys are investigated using a combination of first-principles calculations, a composition-dependent local cluster expansion (CDLCE) technique, and kinetic Monte Carlo…

Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…