Physica B: Condensed Matter 570 (2019) 328–333

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Physica B: Condensed Matter

journal homepage: www.elsevier.com/locate/physb

Structural electronic and magnetic properties of BaBiO3 single crystals T

a,b,∗ a,b a,b a,b
O. Foyevtsov , S. Balandeh , S. Chi , G. Sawatzky
a
Department of Physics & Astronomy, University of British Columbia, Vancouver, British Columbia, V6T 1Z1, Canada
b
Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, British Columbia, V6T 1Z4, Canada

A R T I C LE I N FO A B S T R A C T

Keywords: We report on growth of high quality BaBiO3 single crystals and their characterization via x-ray diffractometry
Superconductivity (XRD), atomic force microscopy, surface nanoindentation, electronic transport, and magnetic susceptibility. The
Perovskites grown crystals are mildly twinned, which was analyzed and twin law with twinning factor is obtained. Surface
Crystal structure studies revealed very peculiar adsorbate assisted and mechanically induced degradation. The XRD and induced
Twinning
surface degradation point to micro twinning with large strains on the twin boundaries. The observed as-grown
Magnetism
surface morphology suggests high sensitivity of crystal growth to the growth temperature variations and might
be related to twinning. Electronic transport and magnetization measurements are consistent with previous
works, but systematic comparison of latter with earlier works renders an interesting question: can local moments
be structurally induced in BaBiO3?

1. Introduction semiconductor [14]. Disproportionation of Bi ions in BaBiO3, however,

BaBiO3 is a perovskite compound with a three-dimensional crystal
structure of interconnected BiO6 octahedra. Its most intriguing property
is, perhaps, the discovery of superconductivity upon substitution of Ba
with K ions [1] in BaBiO3. Thus, at certain x, Ba1-xKxBiO3 (BKBO) de-
monstrates an insulator to metal transition which coincides with a
monoclinic to tetragonal structural transition [2]. Upon further doping,
it demonstrates superconductivity with Tc of up to 34 K. This super-
conductivity is highly unconventional in nature featuring low electronic
density of states at the chemical potential [3,4] with regard to high Tc,
missing discontinuities at Tc on both magnetic susceptibility and spe-
cific heat [5], and complex electron-phonon coupling [6].
The complex nature of superconductivity in BKBO, is likely closely
related to the interplay between electronic and structural degrees of
freedom in BaBiO3, which has been appreciated over last few decades.
It has been shown that oxygen deficiency [7–9] cations non-stoichio-
metry [10] and twinning [11,12] strongly affect the experimental re-
sults making their interpretation more challenging. Thus, both, im-
proved crystal quality and a better understanding of the properties is
highly desired.
In pure BaBiO3, Bi ions are formally disproportionate [11,13] into
6s0 and 6s2 configuration. This introduces a breathing type distortion of
octahedra, which is also accompanied by rotations in order to accom-
modate their volumes [2]. Due to lowered crystal symmetry in such a
way a small band gap is opening, making BaBiO3 an indirect gap
cannot be understood on the basis of fully ionic bonds as it is known
that Bi6s and O2p states are strongly hybridized [14,15] leading to
interpretations based on bond rather than site disproportionation.
Not only unconventional superconductivity is of great interest in
BaBiO3 family, but also surface phenomena in BaBiO3 itself. For ex-
ample, BaBiO3 is a well known photocatalyst of certain dyes with ex-
tremely high quantum efficiency [16,17]. Recently discovered two di-
mensional electron gas (2DEG) at oxide interfaces [18] motivated the
search of new heterointerfaces demonstrating such phenomena. It was
also theoretically suggested [19] that a BiO2 terminated BaBiO3 surface
should reduce the band gap in the vicinity to the surface and, in prin-
ciple, may lead to 2DEG phenomena.
In this work, intended to further elucidate peculiar phenomena in
BaBiO3 we performed a series of characterization studies on our recent
grown high quality single crystals.
2. Crystal structure
High quality BaBiO3 single crystals were sintered, as it was de-
scribed earlier [20]. Such a growth results in a multidomain slab of
crystallized BaBiO3 in an alumina crucible. The slab is mechanically
broken, and crystals are collected for further characterization. For
crystal structure determination we used both, single crystal and powder
prepared from crushed crystals. The powder diffraction measurements
were done at room temperature using Philips PanAlytical laboratory x-

∗
Corresponding author. Department of Physics & Astronomy, University of British Columbia, Vancouver, British Columbia, V6T 1Z1, Canada.
E-mail address: foyevtsov@phas.ubc.ca (O. Foyevtsov).

https://doi.org/10.1016/j.physb.2019.06.010
Received 14 March 2019; Received in revised form 31 May 2019; Accepted 6 June 2019
Available online 07 June 2019
0921-4526/ Crown Copyright © 2019 Published by Elsevier B.V. All rights reserved.
O. Foyevtsov, et al.
ray diffractometer (XRD) with CuKα1 radiation in parallel beam geo-
metry. The XRD alignment was done on Si (004) Bragg reflection.
Powder with average particle size of about 5 μm was prepared by
crushing of 81 mg (10.35 mm3) of BaBiO3 crystals. The results of the
crystal structure refinements are summarized in Table 1 and are in a
good agreement with earlier reports [2,15].
The measured powder diffraction pattern as well as the result of
Rietveld refinement is shown in Fig. 1. The refinement was done using
GSAS computer code [21]. Convergence of the refinement is overall
good, but a few distinct reflections are not present in the theoretical
structure, suggesting an impurity phase (see insets in Fig. 1.). Presence
of possible phases from constituent elements their oxides and carbides
have been ruled out. On one hand, a very small number of such re-
flections require a high symmetry of the potential impurity phase. The
shape complexity of the peaks, on the other hand, clearly requires a low
symmetry phase. Such a phase, if present, must inevitably affect more
peaks of the diffractogram, which is not observed. We have to mention
that these extra reflections are not observable in the single crystal re-
finements, neither is the variation of their relative intensity for powder
samples over time. Thus, we speculate that either surface degradation
or grain boundaries give rise to the non-refined reflections, as discussed
below. Given the relative intensity of non-refined reflections, such a
degradation, if responsible, should affect a detectable, yet small volume
fraction of the volume probed by x-rays.
Crystal twinning has long been recognized in a number of ABO3
systems [11,22–24]. Twinned crystals are inherently subject to internal
strains which may substantially influence the electronic and physical
properties. In particular, interplay with superconductivity has been
extensively investigated in a number of doped ABO3 systems [12,25].
The electron-phonon coupling in the parent and doped BaBiO3, whose
accurate knowledge is essential for understanding its super-
conductivity, can be probed by, e.g., Inelastic X-ray Scattering [24], but
either perfect crystal or knowledge of the twin law is required for re-
liable interpretation of its results. Here, we report on characterization
of twinning in our BaBiO3 crystals. Crystal twinning manifests itself by
overlapping of different Bragg reflections, related via the twin law, and
modified intensities [26]. However, if a small monoclinic distortion is
present, which is the case in BaBiO3, this overlap is not complete, and
splitting can be directly resolved on reciprocal space maps (rsm). We
measured a number of rsm and show several of themin Fig. 2 (see
Supplementary Materials for a complete set).
In this experiment, for proper alignment on the XRD goniometer, a
single crystal was polished in a form of a parallelogram of about 3 mm3
with faces parallel to {100}C (in pseudo-cubic unit cell). The polishing
orientation was guided by Laue diffraction with achieved angular ac-
curacy of better than 1.5°. The as-grown surface was left unpolished and
aligned normal to the goniometer axis. The same four-circle dif-
fractometer as above was used for rsm.
On all measured rsm's one clearly recognizes a double peak pattern.
To within high accuracy, these reflections can be ascribed to the BaBiO3
phase using the refined crystal structure with Miller index pairs
(monoclinic unit cell): (110)/(002), (220)/(004), (330)/(006), (332)/
(116), (334)/(226), (440)/(008), (444)/(228). Using these pairs of re-
flections one can derive the twin law for the probed volume of the
crystal:
⎛ 1/2 − 1/2 1/ 2 ⎞
⎜ − 1/2 1/2 1/ 2 ⎟
⎜ ⎟
⎝ − 1/ 2 − 1/ 2 0 ⎠
which is a two-fold rotation around (110) direction. Thus, twinning is
non-mehrohedral as only selected integer h, k , l sets have their integer
counterparts under this transformation. In a pseudo-cubic cell the twin
law is simply a two-fold rotation around {100}C direction with the
corresponding twin law:
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Physica B: Condensed Matter 570 (2019) 328–333
Table 1
Collection of unit cell parameters (in Angstroms and degrees) obtained via
Rietveld refinement.
Single crystal, 90 K, P2/m:
a = 6.1728(18) b = 6.1452(18) c = 8.6926(26) β = 90.0357(61)
Single crystal, 210 K, I2/m:
a = 6.1597(6) b = 6.1537(6) c = 8.6985(8) β = 90.1333(2)
Powder, room temperature, I2/m:
a = 6.1903(27) b = 6.1471(27) c = 8.6819(33) β = 90.0764(47)
⎛1 0 0 ⎞
⎜ 0 0 − 1⎟
⎝0 1 0 ⎠
Since the intensity of Bragg reflections is proportional to the co-
herently scattering crystal volume, we can estimate the twin scale factor
x. For this we compared the ratio between the experimental and the-
oretical intensities among all pairs above with the results shown in
Fig. 3.
Thus, we conclude that the probed crystal volume consists of ap-
proximately 85% of (110) oriented domains and 15% of (001) oriented
domains in monoclinic notation.
The local crystal structure on the twin boundary is expected to be
highly distorted. Different terminations of the neighboring twin do-
mains at their boundary are possible (see inset in Fig. 3). Regardless of
the termination, two stackings are possible. One would preserve the
long-short-long sequence of Bi-O-Bi-O chains while the other would not.
Thus, a long-short-short-long type sequence of Bi-O-Bi-O chains is ex-
pected to occur locally. In either case, large stress and strain would
naturally be expected at the twin boundaries and especially at those
where short-short and long-long Bi-O bond sequences are formed. Such
boundaries, although thermodynamically stabilized during crystal
growth, structurally may be very unstable.
3. Surface properties
The as-grown surface of our BaBiO3 crystals is shiny gold colored
with a number of rounded square plateau (Fig. 4).
In respect to their long edges, these plateau share common in-pane
orientation. The level of roundness varies within a single batch, as well
as between the batches. The typical lateral size of the plateau is about
50 μm.Their height above the host crystal and rms roughness is about
80 nm and 3.5 nm respectively, as probed by atomic force microscopy.
Out-of-plane XRD showed no other phases except of BaBiO3 (110) and
its twin (001), as discussed above. Our XPS analysis performed on
different areas of the grown crystal also, to within its accuracy, did not
reveal variation of stoichiometry. Thus, we conclude that these plateau
are of the host phase. In principle, these islands can be twin domains
with respect to the host crystal. However, their surface density, small
volume in respect to the coherently scattering crystal volume probed by
x-rays1 cannot solely account for the amount of twinning observed.
Thus, we conclude that the observed twinning must be intrinsic to the
host crystal.
Let us briefly analyze the shapes of the mentioned surface islands, or
crystals. In general, according to the Gibbs-Wulf theorem [27], the
shape of a grown crystal corresponds to the minimum of its total Gibbs
surface free energy, G. For cubic crystals grown under proximity to
thermodynamic equilibrium conditions, generally [28], G(110) < G(100)
and (110) face will dominate (100) by area on the crystal surface. Re-
call also that faces of the crystal in Fig. 4 (a) are polished parallel to
{100}C. Now, if we neglect for a moment the small monoclinic distor-
tion in BaBiO3 and assume that the islands are crystallographically
aligned with the host crystal, then the islands' long edges should be
1
For BaBiO3, linear attenuation coefficient, μ , for CuKα1 radiation is about
1 × 104 cm−1.
O. Foyevtsov, et al.
Fig. 1. Measured powder XRD of the BaBiO3 powder prepared from a single crystal (red), Rietveld refinement of the measured data (black), and their difference
(blue). Insets demonstrate regions with unaccounted reflections. (For interpretation of the references to color in this figure legend, the reader is referred to the Web
version of this article.)
Fig. 2. Reciprocal space maps of (220)/(004) Bragg reflections (a), (444)/(228)
Bragg reflections in monoclinic unit cell (b).
Fig. 3. Intensity ratios between theoretical and experimentally observed Bragg
reflection twin pairs. The inset shows a schematic of the undisturbed local
crystal structure of two twin domains at the twin boundary. Small Bi-O6 octa-
hedra are shown in blue, while large ones appear in pink. Notations are in the
monoclinic unit cell. (For interpretation of the references to color in this figure
legend, the reader is referred to the Web version of this article.)
Fig. 4. Optical photograph of as-grown surface featuring surface islands (a),
AFM micrograph of one of such islands (b).
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Physica B: Condensed Matter 570 (2019) 328–333
parallel to {110}C planes. This is exactly what we see in Fig. 4 and it is
well supported by the principle of minimum G. As the crystal growth
departs more from thermodynamic equilibrium, the domination of en-
ergetically more favorable faces is expected to become less pronounced.
Thus, the earlier mentioned variation of roundness, or increase of the
area of faces with higher G, of the islands even within a single growth
indicates that the temperature variations attainable in the current
growth setup are non-negligible. It is, however, not yet clear how such
variations related to twinning. It has to be mentioned that the physical
properties of BaBiO3 have been reported to vary depending on its
thermal history [11,29,30] also suggesting a strong influence of the
growth setup. Thus, it would be of particular interest to see how further
improved temperature stability during crystal growth would affect
twinning, island shapes, and physical properties in general.
Mechanically, BaBiO3 crystals are soft and the surface can be easily
scratched even with plain paper. Young modulus of elasticity which we
measured using nanoidentation method was 162 GPa (standard devia-
tion 23 GPa), which is comparable with other perovskites [31–33]. The
surface hardness was 1.34 GPa (standard deviation 0.13 GPa). We also
performed a number of cleaving experiments using several approaches.
However, we found no apparent cleavage planes. Instead of cleaving,
crystals readily fracture exposing either irregular grains or curved
surface with terraces. Right after fracture, crystals appear to be elec-
trostatically charged and stick to each other. The effect subsides within
minutes.
Another interesting observation on the surface has been made
during crystal polishing. Although, as appears first, crystals can be
polished down to a smooth mirror surface, such a surface is very un-
stable against air and degrades quickly (see Fig. 5). The degradation is
observed regardless of polishing plane with respect to crystallographic
axes or polishing speed and abrasive used. The process is very slow on
atomistic scales and develops over seconds to minutes, thus physi- or
chemisorbtion must be assisting the degradation. In the course of de-
gradation, an initially smoothly polished surface starts fragmentation
into small crystallines of the order of tens of microns or less, which are
quickly accelerated away from the surface (see Supplemental
Fig. 5. Optical photograph comparing freshly polished crystal surface (left)
with itself after exposure to air for 20 s (right).
O. Foyevtsov, et al.
Fig. 6. Temperature dependence of resistivity demonstrating regions with dif-
ferent activation energies. Red lines are guides to the eye. (For interpretation of
the references to color in this figure legend, the reader is referred to the Web
version of this article.)
Materials).
If a smooth and stable as-grown surface is polished, it degrades in
the same way. When polishing is conducted under pure argon atmo-
sphere, the polished surface is stable as long as it is not exposed to air.
Once exposed, it degrades in the same way. One may conclude that any
post-growth created surface on BaBiO3 crystals is unstable toward ei-
ther OH− groups, oxygen or water. Thus, some adsorbates on the
BaBiO3 surface have a dramatic effect on the crystal stability. We
conclude that the as-grown surface must be reconstructed in a way that
stabilizes it against air. It is yet unclear, but may be plausible that the
observed fracture develops along the twin boundaries while the an-
ticipated strain is released during acceleration of the small crystallines.
4. Electronic transport
We performed temperature dependent electronic transport mea-
surements on selected BaBiO3 crystals. The crystals were wire-bonded
to the as-grown surface using Al-Si wire of 15 μm diameter. Gold wire
was found to demonstrate very poor sticking to the crystals.
Measurements were done using a standard lock-in technique in four-
probe geometry. One of the temperature dependencies of resistivity is
shown in double log scale in Fig. 6.
In a wide temperature range, our crystals demonstrate activated
behavior. Two distinct activation energies are observed, 143 meV and
207 meV which are met at around 230 K. It has to be noted that two
distinct activation energies also have been reported earlier [34,35] in
BaBiO3 samples with a factor of two larger energies. The kink on the
resistivity from the previous works was observed at about 230 K and
205 K, which is far from any of the BaBiO3 structural phase transitions.
Adhikary and coauthors [35] observed changes of temperature depen-
dent BiO6 octahedra tilting angle and associated with short Bi-O bond
length in their samples at around 250 K. However, it is not clear whe-
ther and how such variations would affect electronic transport prop-
erties and how sample-dependent they are.
5. Magnetic properties
We further characterized the as-grown BaBiO3 crystals by magnetic
susceptibility measurements using Quantum Design SQUID magnet-
ometer. Since BaBiO3 does not feature local moments, one would expect
that the low temperature part would be dominated by magnetic im-
purities in both, the sample and the sample holder. A great care has
been taken to minimize contribution from the latter. The lowest back-
ground was found for a fused quartz holder. The holder consisted of a
quartz tube and two quartz rods sliding into it with flat polished ends
holding the crystal in between. The polished quartz was additionally
heat treated to facilitate surface relaxation and removal of magnetic
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Physica B: Condensed Matter 570 (2019) 328–333
Fig. 7. Measured magnetic susceptibility of BaBiO3 crystals (open circles) and
numerical fit (solid line). See text for details.
moments, which are known to develop on it upon polishing. Quartz
parts were cleaned with concentrated nitric acid in an ultrasonic bath,
rinsed with de-ionized water, acetone, and eventually dried in clean air
environment. The BaBiO3 crystals were cleaned in ultrasonic bath se-
quentially using acetone, isopropyl alcohol, de-ionized water, isopropyl
alcohol, and dried using compressed nitrogen. All samples and the
quartz holder parts were handled using clean non-magnetic tools. For
background correction the bare holder was characterized first and the
sample was introduced into the holder and characterized next. The
holder consistently demonstrated small temperature independent
magnetic susceptibility within the measured temperature range with
absolute value of 1.8 × 10−5 emu/mol Oe. The measured crystals
weight were 41.13 mg (sample 1) and 30.35 mg (sample 2). The
background corrected measured and fitted BaBiO3 magnetic suscept-
ibilities are shown in Fig. 7. The numerical fit was performed using
Curie-Weiss law including Larmor diamagnetic susceptibility χcore and a
temperature independent susceptibility term χ0 :
C
χm = + χcore + χ0
T−θ
Here, C is the Curie constant and θ is the Curie-Weiss temperature.
Core diamagnetic contribution per 1 mol of BaBiO3 formula unit (f.u.)
is:
χcore = 3 × χ O2 − + 1 × χBa2 + + 0.5 × χBi3 + 0.5 × χBi5 +
Which, using Pascal constants, results in
χcore = −8.65 × 10−5 emu/mol Oe
The results of the numerical fits are summarized in Table 2 and
compared among different works [36–38]. The small negative θ , ob-
served in all works, suggests small antiferromagnetic interactions be-
tween the magnetic moments. In contrast, the χ0 term shows substantial
scattering, indicating possible influence of sample quality, growth
procedure or a small instrumental offset.
All works report very similar Curie constant, which corresponds to
magnetic moment of about 0.05 μB / f . u. In a defect-free BaBiO3 struc-
ture, it is, however, difficult to regard such a small moment as an in-
trinsic effect. Worthwhile of mentioning that Shizuya and coworkers
[36] addressed the influence of oxygen deficiencies on the magnetic
susceptibility. Their findings, however, show a very small variation of
Curie constant, i.e., effective impurity concentration, in a wide range of
oxygen deficiencies. Thus, diluted magnetic impurities should be pre-
sent. If, as such an impurity, Ni2+ ions are considered, their effective
concentrations can be easily estimated. These concentrations can now
be compared to the purities of the starting materials among different
works, where data available (see Table 2.). What is quite remarkable
here is that the purities of the starting materials, spanning two orders of
O. Foyevtsov, et al.
Table 2
Comparison between magnetization data from several works.
Uchida
Curie constant, 2 × 10−4
Curie-Weiss temperature, K − 3.05
χ0 , emu/mol Oe 2.37 × 10−5
Effective impurity concentration (Ni2 + , 3F4), ppm 535
Purity of the source, ppm 10
magnitude, have very little influence on the BaBiO3 sample as far as
magnetic impurities are concerned. In the works of Uchida and Shiozaki
effective impurity concentration even exceeds the purity of the starting
materials by an order of magnitude. Thus, the analysis above suggests
that an intrinsic magnetic contribution must be present. We can spec-
ulate that the modified local crystal structure at the domain boundaries,
for example, can develop magnetic moments, which was also corro-
borated theoretically by Pretre and Rice [39].
6. Conclusions
In conclusion, we have grown and comprehensively characterized
BaBiO3 crystals. Structural characterization revealed crystal twinning
for which twin law and twin scale factor were obtained. Crystal surface
was found to demonstrate very peculiar degradation upon polishing.
Along with the obtained structural information, analysis of the crystal
surface morphology reveals noticeable influence of the temperature
variation during crystal growth. Electronic transport and magnetization
measurements demonstrated consistency with earlier works. However,
closer comparison of the magnetization measurements with earlier
works renders a question on the origin of the magnetic moments.
Jointly, XRD, polishing and magnetization results may point to a great
influence of the twin boundaries on the observed physical properties of
BaBiO3crystals, motivating further focused studies.
Declaration of interests
None.
Acknowledgment
We would like to acknowledge B. Patrick for single crystal XRD
measurements and Rizhi Wang for nanoidentation experiments. This
work was supported by NSERC, CIFAR, and the Max Planck - UBC
Stewart Blusson Quantum Matter Institute. Some experiments for this
work were performed at the Canadian Light Source, which is funded by
the Canada Foundation for Innovation, NSERC, the National Research
Council Canada, the Canadian Institutes of Health Research, the
Government of Saskatchewan, Western Economic Diversification
Canada, and the University of Saskatchewan.
Appendix A. Supplementary data
Supplementary data to this article can be found online at https://
doi.org/10.1016/j.physb.2019.06.010.
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