相关论文: First-Principles Study for Evidence of Low Interfa…
The linear band dispersion of graphene's bands near the Fermi level gives rise to its unique electronic properties, such as a giant carrier mobility, and this has triggered extensive research in applications, such as graphene field-effect…
We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of…
We investigated electronic structure and magnetic anisotropy in the Fe/MgO interface of magnetic metal and dielectric insulator under the Cr layer of small electronegativity, by means of the first-principles density functional approach. The…
The roughness of crack interfaces is reported in quasistatic fracture, using an elastic network of beams with random breaking thresholds. For strong disorders we obtain 0.86(3) for the roughness exponent, a result which is very different…
With the example of LaInO$_{3}$/BaSnO$_3$, we demonstrate how both density and distribution of a two-dimensional electron gas (2DEG) formed at the interface between these perovskite oxides, can be efficiently controlled by a ferroelectric…
LaCrO$_3$ (LCO) / SrTiO$_3$ (STO) heterojunctions are intriguing due to a polar discontinuity along (001), two distinct and controllable interface structures [(LaO)$^+$/(TiO$_2$)$^0$ and (SrO)$^0$/(CrO$_2$)$^-$], and interface-induced…
We theoretically investigate the binding energy and electron-hole (e-h) overlap of excitonic states confined at the interface between two-dimensional materials with type-II band alignment, i.e., with lowest conduction and highest valence…
Ion transport across solid solid interfaces is often slower than through the bulk of a material, impeding the charge and discharge rate of batteries. Designing highly conductive interfaces is challenging due to the need to probe ion…
Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
The demonstration of a quasi-two-dimensional electron gas (2DEG) and superconducting properties in LaAlO$_3$/SrTiO$_3$ heterostructures has stimulated intense research activity in recent ten years. The 2DEG has unique properties that are…
Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a great perspective for tailoring the local electronic states.…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C…
Understanding the interfacial electrical properties between metallic electrodes and low dimensional semiconductors is essential for both fundamental science and practical applications. Here we report the observation of thickness reduction…
After almost twenty years of intense work on the celebrated LaAlO3/SrTiO3 system, the recent discovery of a superconducting two-dimensional electron gases (2-DEG) in (111)-oriented KTaO3-based heterostructures injects new momentum to the…
We report a gradual suppression of the two-dimensional electron gas (2DEG) at the LaAlO3/SrTiO3 interface on substitution of chromium at the Al sites. The sheet carrier density at the interface (ns) drops monotonically from 2.2x10(14) cm-2…
New Fe-pnictide heterostructures of the type LnOFeAs/BaFe$_2$As$_2$ (Ln = La, Sm) were grown by pulsed laser deposition (PLD) and investigated. Their common structural unit of [Fe$_2$As$_2$] planes allows perfect matching between the…
We perform classic molecular dynamics simulations to comparatively investigate the mechanical properties of single-layer MoS2 and a graphene/MoS2/graphene heterostructure under uniaxial tension. We show that the lattice mismatch between…
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…