相关论文: Energetics of intrinsic point defects in ZrSiO$_4$

The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were…

Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…

Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…

Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular…

In the present Ph.D. Thesis we report an experimental investigation on the effects of gamma- and beta-ray irradiation and of subsequent thermal treatment on many types of a-SiO2 materials, differing in the production methods, OH- and…

We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…

This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…

Electron correlation effects are studied in ZrSiS using a combination of first-principles and model approaches. We show that basic electronic properties of ZrSiS can be described within a two-dimensional lattice model of two nested square…

Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…

We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…

The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of…

Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…

The results of XPS core-level and valence band measurements, photoluminescence spectra of a-SiO2 implanted by Zn-ions (E=30 keV, D=1*1017 cm^-2) and Density Functional Theory calculations of electronic structure as well as formation…

We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…

Using a combination of quantum and classical computational approaches, we model the electronic structure in amorphous silicon in order gain understanding of the microscopic atomic configurations responsible for light induced degradation of…

A phenomenological model was developed to explain quantitatively, without free parameters, the production of primary defects in silicon after particle irradiation, the kinetics of their evolution toward equilibrium and their influence on…

Zinc phosphide (Zn3P2) has had a long history of scientific interest largely because of its potential for earth-abundant photovoltaics. To realize high-efficiency Zn3P2 solar cells, it is critical to understand and control point defects in…

The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…

In this contribution, the correlation between fundamental interaction processes induced by radiation in silicon and observable effects which limit the use of silicon detectors in high energy physics experiments is investigated in the frame…

An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows that the four-lithium-atom substitutional point defect is…