Search results for "Shallow donor"
showing 5 items of 5 documents
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
2020
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, K…
2014
In this paper, the review of recent results of calculations of surface relaxations, energetics, and bonding properties for ABO 3 perovskite (001), (011) and (111) surfaces using mostly a hybrid description of exchange and correlation is presented. Both AO and BO 2-terminations of the nonpolar (001) surface and A , BO , and O terminations of the polar (011) surface, as well as B and AO 3-terminations of the polar (111) surface were considered. On the AO -terminated (001) surface, all upper-layer A atoms relax inwards, while all second layer atoms relax outwards. For the BO 2-terminated (001) surface, in most cases, the largest relaxations are on the second-layer metal atoms. For almost all …
Ab initio hybrid DFT calculations of BaTiO3 bulk and BaO-terminated (001) surface F-centers
2017
Using a supercell model and a hybrid B3PW exchange-correlation functional, we have performed first principles calculations for the F-center in the BaTiO3 bulk and on the BaO-terminated (001) surface. We find that two Ti atoms nearest to the bulk F-center are repulsed, while nearest eight oxygen and four barium atoms relax toward the oxygen vacancy (by 1.06, 0.71 and 0.08% of the lattice constant [Formula: see text], respectively). The magnitudes of atomic displacements around the F-center located on the BaO-terminated (001) surface in most cases (except for Ti) are larger than those around the bulk F-center (0.1, 1.4 and 1.0% of [Formula: see text], respectively). Our calculated BaTiO3 bul…
Shallow-donor impurities in indium selenide investigated by means of far-infrared spectroscopy.
1992
Shallow impurities in n-type indium selenide (InSe) have been investigated by means of Fourier-transform spectroscopy in the far-infrared region. Three electric dipole transitions have been identified: 1s-2${\mathit{p}}_{\ifmmode\pm\else\textpm\fi{}}$, 1s-2${\mathit{p}}_{0}$, and 1s-3${\mathit{p}}_{\ifmmode\pm\else\textpm\fi{}}$, corresponding to electrons bound to native donors and tin-, silicon-, and chlorine-related donors, whose ionization energies (17.6, 18.1, 18.8, and 19 meV, respectively) have been determined through the Guerlach-Pollmann model. That model was also used to calculate the oscillator strengths of those dipole transitions, and then to estimate the shallow-donor concentr…
Ab initio calculations of Nb doped SrTiO3
2010
We present and discuss the results of the large scale Hartree–Fock calculations of Nb impurities substituting for Ti ions in SrTiO3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.