Related papers: Shallow impurity band in ZrNiSn
Local magnetic impurities arising from atomic vacancies in two-dimensional (2D) nanosheets are predicted to have a profound effect on charge transport due to resonant scattering, and provide a handle for enhancing thermoelectric properties…
The band structure of a prototypical dilute ferromagnetic semiconductor, Ga$_{1-x}$Mn$_{x}$As, is studied across the phase diagram via optical spectroscopy. We prove that the Fermi energy ($E_{F}$) resides in a Mn induced impurity band…
We predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means of…
We calculate exact zero-temperature real space properties of a substitutional magnetic impurity coupled to the edge of a zigzag silicene-like nanoribbon. Using a Lanczos transformation [Phys. Rev. B 91, 085101 (2015)] and the density matrix…
In traditional semiconductors with large effective Bohr radius, an electron donor creates a hydrogen-like bound state just below the conduction band edge. The properties of the impurity band arising from such hydrogenic impurities have been…
Single crystals of the single Kagome layer compound FeSn are investigated using x-ray and neutron scattering, magnetic susceptibility and magnetization, heat capacity, resistivity, Hall, Seebeck, thermal expansion, thermal conductivity…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
Topological semimetals are systems in which the conduction and the valence bands cross each other and this crossing is protected by topological constraints. These materials provide an intriguing test of fundamental theory and their…
ZnO nanoparticles with Wurtzite structure were prepared by chemical methods at low temperature in aqueous solution. Nanoparticles are in the range from about 10 to 30 nm. Ferromagnetic properties were observed from 2 K to room temperature…
We describe a method for calculating, within density functional theory, the electronic structure associated with typical defects which substitute for Cu in the CuO2 planes of high-Tc superconducting materials. The focus is primarily on…
We have looked into the structural, mechanical, optoelectronic, superconducting state and thermophysical aspects of intermetallic compound Zr$_3$Ir using the density functional theory (DFT). Many of the physical properties, including…
The rapid growth of the solar energy industry has produced a strong demand for high performance, efficient photoelectric materials. Many ferroelectrics, composed of earth-abundant elements, are useful for solar cell applications due to…
The orthorhombic compound AuSn4 is compositionally similar to the Dirac node arc semimetal PtSn$_4$. AuSn$_4$ is, contrary to PtSn$_4$, superconducting with a critical temperature of T$_c$ = 2.35 K. Recent measurements present indications…
For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including optical properties (e.g. exciton binding energies), defect…
Spin-filtered time-of-flight photoelectron momentum microscopy reveals a systematic variation of the band structure within a series of highly spin-polarized ferromagnetic Heusler compounds with increasing number of valence electrons…
We report on S-doping of ZnSb for S concentrations ranging from 0.02 at% to 2.5 at%. There are no previous reports on S-doping. ZnSb is a thermoelectric material with some advantages for the temperature range 400 K - 600 K. The solid…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
Recent discovery of correlated electronic phases in twisted heterostructures raised a surge of interests in studying models and materials with flat bands where the electronic excitations are nearly dispersionless in momentum space. As such,…
The present work aims to study the effect of ion irradiation on structural and electrical properties and their correlation with the defects in Zn1-xMnxO type system. Zn1-xMnxO (x = 0.02, 0.04) samples have been synthesized by solid-state…