Related papers: Atomic and electronic structures of a vacancy in a…
In this work the linear elastic properties of materials containing spherical voids are calculated and compared using finite element simulations. The focus is on homogeneous solid materials with spherical, empty voids of equal size. The…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…
Because of the inevitably disordered background, structural defects are not well-defined concepts in amorphous solids. In order to overcome this difficulty, it has been recently proposed that topological defects can be still identified in…
Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects…
This letter introduces ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for prediction of the internal friction…
Stability and charge states of vacancy in Si$_{29}$ and Si$_{38}$ clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure…
A nodal-line semimetal phase which is enforced by the symmetries of the material is interesting from fundamental and application standpoints. We demonstrate that such a phase of matter can be engineered by a simple method: Introducing…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
This work is focused in the stability and magnetic properties of complex graphene multivacancy systems, studied by Density Functional Theory calculations. The removal of a sequence of carbon atoms -i.e. the complementary figure- leads to…
In the In recent times, the research community has explored diverse structures and novel fabrication methods for amorphous solids. This work investigates structural trends among different classes of amorphous materials to identify universal…
In this paper, we explore the effect of H and its bonding configurations on the defect state density and orbital localization of hydrogenated amorphous Si (a-Si:H)/crystalline Si (c-Si) heterostructures using density functional theory (DFT)…
The amorphous phases of antimony oxide at three different oxidation levels have been investigated by {\it ab initio} molecular-dynamics calculations using a simulated `melt-quench' approach. The atomic and electronic structure of the…
The nature of enhanced photoemission in disordered and amorphous solids is an intriguing open question. A point in case is light emission in silicon, which occurs when the material is porous or nanostructured, but the effect is absent in…
We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in each charge state from -2 through +2. The neutral vacancy is…
Transition metal (TM) defects in silicon carbide have favorable spin coherence properties and are suitable as quantum memory for quantum communication. To characterize TM defects as quantum spin-photon interfaces, we model defects that have…
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…