We performed B3PW and B3LYP computations for BaTiO3 (BTO), CaTiO3 (CTO), PbTiO3 (PTO), SrTiO3 (STO), BaZrO3 (BZO), CaZrO3 (CZO), PbZrO3 (PZO) SrZrO3 (SZO) perovskite neutral (001) along with polar (011) as well (111) surfaces. For the AO- BO2-terminated surfaces, in most cases, all upper-layer atoms relax inwards, although second-layer shift outwards. On surface, metal atoms, a rule, exhibit larger atomic relaxations than O atoms. ABO3 perovskites, surface rumpling s is bigger In contrast,...

We present and discuss the results of calculations ${\mathrm{SrTiO}}_{3}$ (100) surface relaxation rumpling with two different terminations (SrO ${\mathrm{TiO}}_{2}).$ These are based on ab initio Hartree-Fock method electron correlation corrections density functional theory exchange-correlation functionals, including hybrid exchange techniques. Both approaches use localized Gaussian-type basis set. All methods agree well energies atomic displacements, as considerable increase covalency...

By means of the hybrid exchange–correlation functionals, as it is implemented in CRYSTAL computer code, ab initio calculations for main ABO3 perovskite (0 0 1) surfaces, namely SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3, were performed. For with a few exceptions, all atoms upper surface layer relax inward, second outward, third atoms, again, inward. The relaxation metal two layers both AO BO2-terminations, most cases, are considerably larger than that oxygen what leads...

We present and discuss the results of calculations surface relaxations rumplings for (001) (011) surfaces $\mathrm{Ba}\mathrm{Ti}{\mathrm{O}}_{3}$ $\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$ using a hybrid B3PW description exchange correlation. On surfaces, we consider both $A\mathrm{O}$ ($A=\mathrm{Ba}$ or Pb) $\mathrm{Ti}{\mathrm{O}}_{2}$ terminations. In former case, layer is found to relax inward materials, while outward all atoms in second are at kinds terminations materials. The...

We present and discuss the results of calculations surface relaxation rumpling on ${\text{SrTiO}}_{3}$ (001) (011) surfaces. consider both SrO ${\text{TiO}}_{2}$ terminations surface, three (Sr, TiO, O) polar surface. The are based hybrid Hartree--Fock density-functional theory exchange functionals by using Becke's three-parameter method combined with nonlocal correlation Perdew Wang. find that all top-layer atoms for SrO-terminated surfaces relax inward, exception O atoms, whereas...

In this paper, the review of recent results calculations surface relaxations, energetics, and bonding properties for ABO 3 perovskite (001), (011) (111) surfaces using mostly a hybrid description exchange correlation is presented. Both AO BO 2 -terminations nonpolar (001) A , O terminations polar surface, as well B were considered. On -terminated all upper-layer atoms relax inwards, while second layer outwards. For in most cases, largest relaxations are on second-layer metal atoms. almost...

We performed, for first time, ab initio calculations the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in ReO3, SrZrO3, BaZrO3, PbZrO3 CaZrO3 surfaces using first-principles calculations. According to calculation results, all upper-layer atoms relax inwards towards crystal bulk, second-layer upwards third-layer atoms, again, inwards. The ZrO2-terminated band gaps at Γ–Γ point are always reduced comparison their bulk gap values. Zr–O chemical bond populations perovskite...

We performed, to the best of our knowledge, world’s first first-principles calculations for WO2-terminated cubic WO3 (001) surface and analyzed systematic trends in WO3, SrTiO3, BaTiO3, PbTiO3 CaTiO3 ab initio calculations. According principles calculations, all WO2 or TiO2-terminated CaZrO3 upper-layer atoms relax inwards towards crystal bulk, while second-layer upwards. The only two exceptions are outward relaxations layer O atoms. surface-band gaps at Γ–Γ point smaller than their...

We present and discuss the results of surface relaxation rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description exchange correlation. In particular, we perform first O-terminated ReO3 WO3 surfaces. most cases, according to our both terminations BO2- O, AO-terminated BaTiO3, SrTiO3 upper layer atoms shift downwards, towards bulk, second upwards third atoms, again, downwards. Our ab initio computes that Γ-Γ bandgaps are always...

In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, report ab initio B3PW calculations interfaces, considering non-stoichiometric heterostructures in the process. Our demonstrate that charge redistribution interface region only subtly affects electronic structures. However, changes stoichiometry result significant shifts band edges. The computed gaps interfaces are primarily determined according to whether topmost...

The ab initio linear muffin-tin-orbital formalism and the semiempirical method of intermediate neglect differential overlap based on Hartree-Fock are combined for study hole polarons (a trapped nearby cation vacancy) in a cubic phase ${\mathrm{KNbO}}_{3}$ perovskite crystals. 40-atom 320-atom supercells were used, respectively. We predict existence both one-site two-site (molecular) with close optical absorption energies (0.9 eV 0.95 eV). relevant experimental data discussed.

We computed the atomic shift sizes of closest adjacent atoms adjoining (001) surface F-center at ABO3 perovskites. They are significantly larger than bulk F-center. In perovskite matrixes, electron charge is stronger confined in interior oxygen vacancy vacancy. The formation energy on smaller bulk. This microscopic distinction stimulates segregation from to their surfaces. created defect level nearer conduction band (CB) bottom as level. On contrary, SrF2, BaF2 and CaF2 almost perfectly...

The fabrication of type II heterojunctions is an efficient strategy to facilitate charge separation in photocatalysis. Here, mixed dimensional 0D/2D van der Waals (vdW) heterostructures (graphene quantum dots (GQDs)-MoS2) for generating hydrogen from water splitting are investigated based on density functional theory (DFT). electronic and photocatalytic properties three heterostructures, namely, C6H6-MoS2, C24H12-MoS2 C32H14-MoS2 estimated by analyzing the states, difference, work function,...

By using DFT simulations employing the GGA/PBE and LDA/CA-PZ approximations, effects of Hubbard U correction on crystal structure, electronic properties, chemical bands cubic phase (Pm3¯m) STO were investigated. Our findings showed that STO’s band gaps lattice parameters/volume are in reasonably good accordance with experimental data, supporting accuracy our model. applying + method, we able to obtain agreement most widely used STO, which 3.20 eV, 3.24 3.25 eV. This proves can overcome...

Cisplatin is extensively employed in the treatment of multiple solid malignant tumors. Nevertheless, side effects such as cisplatin-induced ototoxicity (CIO) pose obstacles to tumor therapy.The important natural product chiisanoside from Acanthopanax sessiliflorus has abundant activity against CIO. In this study, 26 derivatives were screened, and compound 19 demonstrated significant protective CIO damage. A HEI-OC1 cell injury model a mouse established. The regulatory revealed through...

We completed B3LYP and B3PW computations for AO- BO2-terminated (001) as well AO3- B-terminated (111) surfaces of BSO, BTO, STO, PTO, CTO, BZO, SZO, CZO perovskites. In particular, we performed the first polar BSO surfaces. observed that most upper-layer atoms ABO perovskite relax inward. contrast, practically all second-layer upward. Lastly, almost third-layer This tendency is less pronounced atomic relaxation first, second, third layer For perovskites, their surface rumplings s are...

Results of ab initio Hartree-Fock calculations for the ${\mathrm{SrTiO}}_{3}$ (110) polar surface are discussed. We have calculated energies, near-surface atomic displacements four possible terminations (TiO, Sr, and two kinds O terminations) as well Mulliken charges dipole moments atoms characterizing their polarization, bond populations. predict a considerable increase $\mathrm{Ti}---\mathrm{O}$ chemical covalency near surface, compared to both bulk (100) surface. The O-terminated has...

We present and discuss the results of calculations $\mathrm{Ca}{\mathrm{F}}_{2}$ bulk surface electronic structure. These are based on ab initio Hartree-Fock method with electron correlation corrections density-functional theory different exchange-correlation functionals, including hybrid exchange techniques. Both approaches use localized Gaussian-type basis set. According to our considerably overestimates $(20.77\phantom{\rule{0.3em}{0ex}}\mathrm{eV})$ optical band gap, whereas Kohn-Sham...

We present the results of calculations surface relaxations, energetics, and bonding properties for ${\text{CaTiO}}_{3}$ (001) (011) surfaces using a hybrid description exchange correlation. consider both CaO ${\text{TiO}}_{2}$ terminations nonpolar Ca, TiO, O polar surface. On surfaces, we find that all upper-layer atoms relax inward on CaO-terminated surface, while outward relaxations in second layer are found terminations. For ${\text{TiO}}_{2}$-terminated largest second-layer atoms. The...