Related papers: Non-substitutional single-atom defects in the Ge_(…
Ultra-wide bandgap semiconductors such as \b{eta}-Ga2O3 are ideal materials for next-generation power electronic devices. Electronic and mechanical properties of \b{eta}-Ga2O3 can be tuned by alloying with other sesquioxides, notably Al2O3…
A comprehensive study of selected properties of four (TiZrNbCu)_1-xNi_x (x \le 0.25) amorphous high entropy alloys (a-HEA) has been performed. The samples were ribbons about 20 \mum thick and their fully amorphous state was verified by…
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…
In this paper, the structural, electronic and magnetic properties of Zinc-blende Ga1-xVxSb compounds, with x from dilute doping situation to extreme doping limiting, were systematically investigated by first-principles calculations. V atoms…
$\beta$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure of a series of ordered and disordered…
We present a comprehensive first-principles investigation of optical, transport, and thermoelectric properties of pure and doped hexagonal Si$_x$Ge$_{1-x}$ alloys based on density-functional theory calculations, the Boltzmann transport…
Accurate atomic coordinates of the room-temperature (root3xroot3)R30degree and low-temperature (3x3) phases of 1/3 ML Sn on Ge(111) have been established by grazing-incidence x-ray diffraction with synchrotron radiation. The Sn atoms are…
In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-Al alloys. We have used ab initio framework in order to…
The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…
High energy-resolution fluorescence-detected X-ray absorption spectroscopy and density functional theory calculations were used to investigate the local bonding and electronic structure of Sc in epitaxial wurtzite-structure…
We systematically investigate, using ab initio density-functional theory calculations, the properties of interstitial and substitutional Mn in both Si and Ge, as well as in the Si(1-x)Gex alloy. We show that volume effects are not the main…
For many years, Si1-yGey alloys have been applied in the semiconductor industry due to the ability to adjust the performance of Si-based nanoelectronic devices. Following this alloying approach of group-IV semiconductors, adding tin (Sn)…
A narrow-gap ferromagnetic In(1-x)Mn(x)Sb semiconductor alloy was successfully grown by low-temperature molecular beam epitaxy on CdTe/GaAs hybrid substrates. Ferromagnetic order in In(1-x)Mn(x)Sb was unambiguously established by the…
Excitons are promising candidates for generating superfluidity and Bose-Einstein Condensation (BEC) in solid state devices, but an enabling material platform with in-built bandstructure advantages and scaling compatibility with industrial…
The observation and prediction of unusually depressed first excited 2^+_1 states in even-A neutron - rich isotopes of semi-magic Sn above 132Sn provide motivations for reviewing the problems related to the nuclear astrophysics in general.…
Controlling the growth kinetics from the vapor phase has been a powerful paradigm enabling a variety of metastable epitaxial semiconductors such as Sn-containing group IV semiconductors (Si)GeSn. In addition to its importance for emerging…
We investigate the electronic structure and defect properties of Sn- and Ge- doped ZnTe by first-principles calculations within the DFT+$GW$ formalism. We find that $(\text{Sn}_\text{Zn})$ and $(\text{Ge}_\text{Zn})$ introduce isolated…
Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…
We have performed first-principles investigations on the native defects in the full Heusler alloys Co$_2$Ti$Z$ ($Z$ one of the group IV elements Si, Ge, Sn), determining their formation energies and how they influence the transport…
We investigate the structural and critical properties of CrTe1-xSbx with 0.0 \leq x \leq 0.2. The XRD patterns revealed that Sb-substitution resulted in a pure NiAs-hexagonal structure with P63/mmc (194) space-group. Lattice refinement of…