相关论文: Coherent and semicoherent $\alpha$/$\beta$ interfa…
Recent experiments demonstrating large spin-transfer torques in topological insulator (TI)-ferromagnetic metal (FM) bilayers have generated a great deal of excitement due to their potential applications in spintronics. The source of the…
Overheating is a critical bottleneck limiting the performance and reliability of next-generation high-power and high-frequency electronics. Interfacial thermal resistance constitutes a significant portion of the total thermal resistance. In…
Safe, all-solid-state lithium metal batteries enable high energy density applications, but suffer from instabilities during operation that lead to rough interfaces between the metal and electrolyte and subsequently cause void formation and…
Low-dimensional materials, in which the electronic and transport properties are drastically modified in comparison to those of three-dimensional bulk materials, yield a key class of thermoelectric materials with high conversion efficiency.…
We investigated transport properties of organic heterointerfaces formed by single-crystals of two organic donor-acceptor molecules, tetramethyltetraselenafulvalene (TMTSF) and 7,7,8,8-tetracyanoquinodimethane (TCNQ). Whereas the individual…
We provide a complete and systematic first-principles study of the thermodynamic stability, structural parameters, and magnetic properties of the T1 non-collinear antiferromagnetic L1$_2$-IrMn$_3$ surface and L1$_2$-IrMn$_3$/Fe…
Understanding the interface dynamics in non-equilibrium quantum systems remains a challenge. We study the interface dynamics of strongly coupled immiscible binary superfluids by using holographic duality. The full nonlinear evolution of the…
The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…
Thermal resistances from interfaces impede heat dissipation in micro/nanoscale electronics, especially for high-power electronics. Despite the growing importance of understanding interfacial thermal transport, advanced thermal…
Two phase titanium alloys are important for high performance engineering components, such as aeroengine discs. The microstructures of these alloys are tailored during thermomechanical processing to precisely control phase factions,…
The electronic properties of disordered systems at the Anderson metal-insulator transition (MIT) have been the subject of intense study for several decades. Thermoelectric properties at the MIT, such as thermopower and thermal conductivity,…
For multilayer structures, interfacial failure is one of the most important elements related to device reliability. For cohesive zone modelling, traction-separation relations represent the adhesive interactions across interfaces. However,…
A theory of spin-polarized electron transport in ferromagnet/semiconductor heterostructures, based on a unified semiclassical description of ballistic and diffusive transport in semiconductor structures, is developed. The aim is to provide…
Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magn\'eli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magn\'eli phase Ti4O7 together…
In this paper, we perform concurrent atomistic-continuum (CAC) simulations to (i) characterize the internal stress induced by the microscale dislocation pileup at an atomically structured interface; (ii) decompose this stress into two…
We study the nonlinear interfacial thermal transport across atomic junctions by the quantum self-consistent mean field (QSCMF) theory based on nonequilibrium Green's function approach; the QSCMF theory we propose is very precise and matches…
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
The interface structure of Fe/MgO(100) magnetic tunnel junctions predicted by density functional theory (DFT) depends significantly on the choice of exchange and correlation functional. Bader analysis reveals that structures obtained by…
We study four citrate synthase homodimeric proteins within a structure-based coarse-grained model. Two of these proteins come from thermophilic bacteria, one from a cryophilic bacterium and one from a mesophilic organism; three are in the…