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Ab initio simulations on charged interstitial oxygen migration in corundum
(Elsevier B.V., 2018)
We have calculated possible migration trajectories for single-charged interstitial Oi− anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 ...
First-principles calculations of iodine-related point defects in CsPbI3
(Royal Society of Chemistry, 2019)
We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the ...
Kinetics of dimer F2 type center annealing in MgF2 crystals
(Elsevier B.V., 2018)
In this paper, we analyzed experimental annealing kinetics of the primary electronic F centers and dimer F2 centers observed in MgF2 at higher radiation doses and temperatures. The developed phenomenological theory takes ...
Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
(Elsevier B.V., 2019)
The vibrational features of eight interstitial nitrogen related defects in silicon have been investigated at the first principles quantum mechanical level by using a periodic supercell approach, a hybrid functionals, an ...
Interface-induced enhancement of piezoelectricity in the (SrTiO 3 ) m /(BaTiO 3 ) M−m superlattice for energy harvesting applications
(Royal Society of Chemistry, 2019)
We present the results of a detailed first principles study of the piezoelectric properties of the (SrTiO3)m/(BaTiO3)M−m heterostructure using the 3D STOm/BTOM−m superlattice model. The atomic basis set, hybrid functionals ...
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
(Elsevier B.V., 2019)
The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. ...
Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4
(Elsevier B.V., 2020)
We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. ...
First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface
(Springer Nature Switzerland AG, 2020)
The density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the ...
Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice
(Wiley-VCH GmbH, 2018)
Small yttrium and oxygen complexes in the body‐centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock‐salt crystal ...
Analysis of self-trapped hole mobility in alkali halides and metal halides
(Elsevier B.V., 2017)
The small radius hole polarons (self-trapped holes (STH) known also as the Vk centers) are very common color centers observed in numerous alkali halides and alkaline-earth halides. Their mobility controls the rate of ...