Related papers: Off-centered Pb interstitials in PbTe
The discovery of $\beta$ Cephei stars in low metallicity environments, as well as the difficulty in theoretically explaining the excitation of the pulsation modes observed in some $\beta$ Cephei and hybrid SPB-$\beta$ Cephei pulsators,…
Band gap anomaly is a well-known issue in lead chalcogenides PbX (X=S, Se, Te, Po). Combining ab initio calculations and tight-binding (TB) method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
The remarkable mechanical properties of high entropy alloys can be further improved by interstitial alloying. In this work we employ density functional theory calculations to study the solution energies of dilute carbon interstitial atoms…
Understanding the interplay between various design strategies (for instance, bonding heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal conductivity ($\kappa_l$) is indispensable for discovering novel…
Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…
The effect of layer-by-layer heterostructuring and epitaxial strain on lattice instabilities and related ferroelectric properties is investigated from first principles for the [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice and pure…
Point defects in self-assembled crystals, such as vacancies and interstitials, attract each other and form stable clusters. This leads to a phase separation between perfect crystalline structures and defect conglomerates at low…
The incompatibility of linearized piecewise smooth strain field, arising out of volumetric and surface densities of topological defects and metric anomalies, is investigated. First, general forms of compatibility equations are derived for a…
Pb on Si(111)-(7x7) shows surprising nucleation and mass transport dynamics at odds with standard theories. To create local imbalances on stable Pb islands we use the tip of a scanning force microscope. We enforce a short, local contact…
Polar metals and noncentrosymmetric superconductors are exceptionally rare, yet their broken inversion symmetry can give rise to emergent electronic phenomena including mixed singlet-triplet superconducting pairing. As only a few such…
We find that Ag-interstitial ($Ag_I$) acts as an electron donor and plays an important role in Ag-excess doped polycrystalline PbTe thermoelectric materials. When Ag is heavily doped in PbTe, the neutral (Ag-Ag) dimer defect is formed at…
We investigate atomic and electronic structures of the intriguing low temperature phase of IrTe2 using high-resolution scanning tunneling microscopy and spectroscopy. We confirm various stripe superstructures such as $\times$3, $\times$5,…
We investigate the Yb valence instabilities in the strongly correlated YbPd compound using resonant X-ray emission spectroscopy as a function of pressure across the charge-order (CO) transition. At a low temperature (T = 30 K) in the CO…
We present an analysis of centrality-dependent pseudorapidity distributions of produced charged hadrons in pPb and PbPb collisions at the LHC energy of sqrt{s_NN}=5.02 TeV, and of minimum-bias pPb collisions at 8.16 TeV within the…
Highly energetic jets are sensitive probes for the kinematics and the topology of nuclear collisions. Jets are produced in an early stage of the collision from hard-scattered partons, which fragment into a spray of charged and neutral…
The spatial distribution of the differential conductance for ultrathin Pb films grown on Si(111)7x7 substrate is studied by means of low-temperature scanning tunneling microscopy and spectroscopy. The formation of the quantum--confined…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
The emission properties of PbTe(111) single crystal have been extensively investigated to demonstrate that PbTe(111) is a promising low root mean square transverse momentum ({\Delta}p$_T$) and high brightness photocathode. The density…
The structural characteristics of the perovskite- based ferroelectric Pb(Zn1/3Nb2/3)O3-9%PbTiO3 at the morphotropic phase boundary (MPB) region (x≃0.09) have been analyzed. The analysis is based on the symmetry adapted free energy…