相关论文: Defect identification based on first-principles ca…

Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…

Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…

Future hadron collider experiments will require sensing materials that withstand stronger radiation fields. Therefore, either a frequent replacement of detectors, a significant increase in radiation hardness of Silicon, or a shift to…

We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…

We report on the low-energy electron irradiated 4H-SiC material studied by means of deep-level transient spectroscopy (DLTS) and Laplace-DLTS. Electron irradiation has introduced the following deep level defects: EH1 and EH3 previously…

Dual-energy computed tomography (DECT) enables material-specific imaging through acquisitions at two different X-ray energy spectra. Material decomposition from DECT data is an ill-posed inverse problem that is highly sensitive to noise…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

To enable an exploration of the initiation mechanism of nanosecond laser damage on a potassium dihydrogen phosphate (KDP) surface, a defect-assisted energy deposition model is developed that involves light intensity enhancement and a…

The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are underestimated. The bandgap was also found to be related to the…

We describe how we can precisely measure variations in the entropy S of small solid samples below room temperature, as a function the temperature T or the external magnetic field H, respectively. A simple differential-thermal analysis (DTA)…

In beam test experiments have been carried out for particle identification using digital pulse shape analysis in a 500~$\mu$m thick Neutron Transmutation Doped (nTD) silicon detector with an indigenously developed FPGA based 12 bit…

Atomic scale defects in semiconductors enable their technological applications and realization of novel quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab-initio calculations we determine the nature of…

Nondestructive testing (NDT) is widely applied to defect identification of turbine components during manufacturing and operation. Operational efficiency is key for gas turbine OEM (Original Equipment Manufacturers). Automating the…

Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…

Phase transitions impose topological constraints on thermodynamic state variables, masking energetic fluctuations at the phase boundary. This constraint is most apparent in melting systems, where temperature remains pinned despite continued…

We present a unified framework for the calculation of defect energies for those defects that can be represented as a superposition of isolated dislocations, and obtain both self and interaction energies of combinations of grain boundaries…

The measurement of charged particle spectra in heavy ion collisions is a way to study properties of hot and dense matter created in these interactions. The centrality dependence of the spectral shape is an important tool to understand the…

The double-differential cross sections (DDCS) for $n + ^{19}$F reaction is of critical importance for elucidating the mechanisms of nuclear reaction processes, advancing applications in nuclear engineering and technology, and supporting…

We present a numerical technique employing the density of partition function zeroes (i) to distinguish between phase transitions of first and higher order, (ii) to examine the crossover between such phase transitions and (iii) to measure…

Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…