Related papers: The electronic structure of amorphous silica: A nu…
We introduce a theoretical framework for computing transport coefficients for complex materials. As a first example, we resolve long-standing inconsistencies between experiment and theory pertaining to the conductivity and Hall mobility for…
Motivated by recent scanning tunneling microscopy experiments on surfaces of Bi$_{1-x}$Sb$_{x'}$\cite{yazdanistm,gomesstm} and Bi$_2$Te$_3$,\cite{kaptunikstm,xuestm} we theoretically study the electronic structure of a 3-dimensional (3D)…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
A high quality amorphous silicon (a-Si) nanostructures has grown experimentally to study the origin of light emission and the quantum confinement effect in a-Si. The quantum confinement effect increases the band gap of material as the size…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…
The time-dependent fluctuations of conductivity \sigma have been studied in a two-dimensional electron system in low-mobility, small-size Si inversion layers. The noise power spectrum is ~1/f^{\alpha} with \alpha exhibiting a sharp jump at…
We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
The present study examines the electronic transport characteristics of amorphous semiconductors through TOF measurements and numerical simulations. The primary objective is to determine the DOS in amorphous selenium (a-Se) and to assess the…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…
High mobility and dilute two-dimensional electron systems exhibit metallic behavior down to the lowest experimental temperatures. In studies of ionic liquid gated insulating silicon, we have observed transitions to a metallic state in low…
We investigate non-perturbative features of a three-dimensional Abelian Higgs model with singly- and doubly-charged scalar fields coupled to a single compact Abelian gauge field. The model is pretending to describe various planar systems of…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…