Ab initio calculations of ABO3 perovskite (001), (011) and (111) nano-surfaces, interfaces and defects

2020 ◽  
Vol 34 (19n20) ◽  
pp. 2040057 ◽  
Author(s):  
R. Eglitis ◽  
S. P. Kruchinin
Keyword(s):  
Surface Layer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Energies ◽  
Bulk Formula ◽  
Abo3 Perovskite

We carried out ab initio calculations for technologically important ABO3 perovskite, such as, SrTiO3, BaTiO3, SrZrO3 and PbZrO3 (001), (011) and (111) nano-surfaces, interfaces and bulk [Formula: see text]-centers. For SrTiO3, BaTiO3, SrZrO3 and PbZrO3 (001) nano-surfaces, as a rule, all first surface layer atoms relax inward, whereas all second layer atoms relax outward, and, typically, all third surface layer atoms, again, relax inward. Calculated (001) surface energies for SrTiO3, BaTiO3, SrZrO3 and PbZrO3 perovskites are almost equal for both BO2 and AO-terminations, and always smaller than the (011) and (111) surface energies. We discussed the results of our ab initio calculations dealing with BaTiO3/SrTiO3 and SrZrO3/PbZrO3 (001) interfaces. We analyzed systematic trends in ABO3 perovskite bulk [Formula: see text]-center ab initio calculations.

scholarly journals Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations

2019 ◽  
Vol 33 (32) ◽  
pp. 1950390 ◽  
Author(s):  
Roberts Eglitis ◽  
J. Purans ◽  
A. I. Popov ◽  
Ran Jia
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Layers ◽  
Surface Energies ◽  
Metal Atoms ◽  
Calculation Results ◽  
Surface Metal ◽  
Exchange And Correlation ◽  
Oxygen Atoms

The paper presents and discusses the results of performed calculations for YAlO3 (111) surfaces using a hybrid B3LYP description of exchange and correlation. Calculation results for SrTiO3, BaTiO3 and BaZrO3 (111) as well as YAlO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces are listed for comparison purposes in order to point out systematic trends common for these four ABO3 perovskite (001) and (111) surfaces. According to performed ab initio calculations, the displacement of (001) and (111) surface metal atoms of YAlO3, SrTiO3, BaTiO3 and BaZrO3 perovskite, upper three surface layers for both AO and BO2 (001) as well as AO3 and B (111) surface terminations, in most cases, are considerably larger than that of oxygen atoms. The YAlO3, SrTiO3, BaTiO3 and BaZrO3 (001) surface energies for both calculated terminations, in most cases, are almost equal. In contrast, the (111) surface energies for both AO3 and B-terminations are quite different. Calculated (111) surface energies always are much larger than the (001) surface energies. As follows from performed ab initio calculations for YAlO3, SrTiO3, BaTiO3 and BaZrO3 perovskites, the AO- and BO2-terminated (001) as well as AO3- and B-terminated (111) surface bandgaps are almost always reduced with respect to their bulk bandgap values.

Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein

2014 ◽  
Vol 28 (17) ◽  
pp. 1430009 ◽  
Author(s):  
R. I. Eglitis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Solid Solutions ◽  
Alkali Halides ◽  
Shallow Donor ◽  
Surface Energies ◽  
F Center ◽  
Bonding Properties ◽  
Almost All ◽  
F Centers

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 ABO 3 perovskites, the surface rumpling is much larger for the AO -terminated than for the BO 2-terminated (001) surface, but their surface energies are always quite similar. In contrast, different terminations of the (011) ABO 3 surface lead to very different surface energies for the O -terminated, A -terminated, and BO -terminated (011) surface, respectively. A considerable increase in the Ti – O or Zr – O , respectively, chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface in ABO 3 perovskites were predicted. According to the results of ab initio calculations for Nb doped SrTiO 3, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The F center in ABO 3 perovskites resembles electron defects in the partially-covalent SiO 2 crystal rather than usual F centers in ionic crystals like MgO and alkali halides. The results of calculations for several perovskite KNb x Ta 1-x O 3 (KTN) solid solutions, as well as hole and electron polarons in ABO 3 perovskites are analyzed.

Comparative Ab initio Calculations for ABO3 Perovskite (001), (011) and (111) as well as YAlO3 (001) Surfaces and F Centers

2019 ◽  
Vol 11 (1) ◽  
pp. 01001-1-01001-6 ◽  
Author(s):  
R. I. Eglitis ◽  
◽  
A. I. Popov ◽  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Abo3 Perovskite ◽  
F Centers

Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals

2010 ◽  
Vol 256 (21) ◽  
pp. 6345-6349 ◽  
Author(s):  
Xiao-Zhi Wu ◽  
Rui Wang ◽  
Shao-Feng Wang ◽  
Qun-Yi Wei
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Stacking Fault ◽  
Stacking Fault Energy ◽  
Fcc Metals ◽  
Surface Energies ◽  
Generalized Stacking Fault ◽  
Energy Surfaces ◽  
Generalized Stacking Fault Energy

Ab initio Calculations of the Optical and Magnetooptical Properties of Bulk and Surface Layer Systems

2001 ◽  
Vol 188 (4) ◽  
pp. 1525-1536
Author(s):  
A. Perlov ◽  
T. Huhne ◽  
H. Ebert
Keyword(s):  
Surface Layer ◽  
Ab Initio Calculations ◽  
Ab Initio

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

2017 ◽  
Vol 46 (7) ◽  
pp. 4133-4139 ◽  
Author(s):  
A. Slassi ◽  
M. Hammi ◽  
O. El Rhazouani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Structures ◽  
Surface Energies

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Benchmark ab initio calculations of formaldehyde, H2CO

1997 ◽  
Vol 400 (1-2) ◽  
pp. 177-221 ◽  
Author(s):  
P Bruna
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio

(CH3)3N···AgI AND H3N···AgI STUDIED BY BROADBAND ROTATIONAL SPECTROSCOPY AND AB INITIO CALCULATIONS

2015 ◽  
Author(s):  
Dror Bittner ◽  
Anthony Legon ◽  
Nick Walker ◽  
Susanna Stephens ◽  
Daniel Zaleski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rotational Spectroscopy
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