Related papers: Band Offsets at Semiconductor-Oxide Interfaces fro…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
Within the framework of the Charge Density Wave Quantum Critical Point (CDW-QCP) scenario for high-T_c superconductors (HTCS), we introduce a model for tight-binding electrons coupled to quasi-critical fluctuations. In the normal state our…
Selective optical excitation of a substrate lattice can drive phase changes across hetero-interfaces. This phenomenon is a non-equilibrium analogue of static strain control in heterostructures and may lead to new applications in optically…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional…
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…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Analytical low-current and numerical high--current models for the impedance of a hydrogen--fed anode of an anode--supported button SOFC are developed. The models use the dusty gas transport model for the binary H$_2$--H$_2$O mixture. We…
frared reflectance spectroscopy at 4K in fields up to 31T. Both Schr\"odinger-like (K-point) and Dirac-like (H-point) Landau level transitions have been observed, and their magnetic field dispersion are analyzed by a newly-derived limiting…
The emergence of transition metal dichalcogenides (TMDs) as 2D electronic materials has stimulated proposals of novel electronic and photonic devices based on TMD heterostructures. Here we report the determination of band offsets in TMD…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
The properties of many intrinsic defects in the wide band gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pristine structures, exact exchange included in the screened…
The electronic structure including energy bands, band weights, and local density of states (LDOS) of interfaces between hexagonal (AB) and rhombohedral (ABC) graphite has been has been calculated. The full-potential local-orbital code…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
A translationally invariant formulation of the Hartree-Fock (HF) $\Gamma$-point approximation is presented. This formulation is achieved through introduction of the Minimum Image Convention (MIC) at the level of primitive two-electron…
Transient reflectivity spectroscopy is widely used to study ultrafast carrier- and phonon-dynamics in semiconductors. In their heterostructures, it is often not straightforward to distinguish contributions to the signal from the various…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
Ab initio techniques are used to calculate the effective work function (Weff) of a TiN/HfO2/SiO2/Si stack representing a metal-oxide-semiconductor (MOS) transistor gate taking into account first order many body effects. The required band…