相关论文: Hf defects in HfO2/Si
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been…
We report on \textit{ab initio} electronic structure simulations of Li$_2$O$_2$, where 1.6% of lithium atoms are substituted by silicon. It is demonstrated that this leads to the formation of conducting impurity states in the band gap of…
We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS$_{2}$ bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine…
Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The…
Topological insulators (TI) are materials having an energy band gap in the bulk and conducting helical electronic states on the surface. The helical states are protected by time reversal symmetry thus are expected to be robust against…
The Si/SiO$_2$ interface is populated by isolated trap states which modify its electronic properties. These traps are of critical interest for the development of semiconductor-based quantum sensors and computers, as well as nanoelectronic…
We address two long-standing questions regarding the hidden order in URu2Si2: Is it associated with the hybridization process, and what are the distinct roles played by the localized and itinerant electrons? Our quasiparticle scattering…
High-$T_c$ superconductors have Fermi energies $E_F$ much smaller than conventional metals comparable to phonon frequencies. In such a situation nonadiabatic effects are important. A generalization of Eliashberg theory in the nonadiabatic…
Low temperature quantum corrections to the density of states (DOS) and the conductivity are examined for a two-dimensional(2D) square crystal with substitutional impurities. By summing the leading logarithmic corrections to the DOS its…
We are honored to dedicate this article to Emmanuel Rashba on the occasion of his 95 birthday. In the ideal disorder-free situation, a two-dimensional band gap insulator has an activation energy for conductivity equal to half the band gap,…
Recent observations of contradictory impurity effect in the heavy-fermion superconductor CeCu2Si2 at ambient pressure have hindered the identification of its pairing symmetry. Here we perform theoretical analyses with both intraband and…
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.…
We have studied the electronic and local magnetic structure of the hydrogen interstitial impurity at the tetrahedral site in diamond-structure Ge, using an empirical tight binding + dynamical mean field theory approach because within the…
The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…
Competition between collective states like charge density wave and superconductivity is played out in some of the transition metal dichalcogenides unencumbered by the spin degrees of freedom. Although 2H-NbSe$_2$ has received much less…
Lattice defects such as stacking faults may obscure electronic topological features of real materials. In fact, defects are a source of disorder that can enhance the density of states and conductivity of the bulk of the system and they…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
Atomic-scale understanding of HfO2 ferroelectricity is important to help address many challenges in developing reliable and high-performance ferroelectric HfO2 (fe-HfO2) based devices. Though investigated from different angles, a factor…
Compensation of intrinsic charges is widely used to reduce the bulk conductivity of 3D topological insulators (TIs). Here we use low temperature electron irradiation-induced defects paired with in-situ electrical transport measurements to…