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bulk EuHfO3 from first - principles

Maycol Avalos Sarmientoa , David Olivera Sierrab , Quedin Ovalle Alarconb , Alexandher Chipa Cardenasb ,
Mark Anthony Mosqueira Arandob , guino adriel ayala chaucab
a Universidad Nacional Micaela Bastidas de Apurı́ma, Perú
b São Paulo State University, Brasil

Abstract
ZnSe were performed to identify reasons for the appearance of secondary phases,
Keywords: Multiferroic, polarization, bandgap.

1. Introduction

EuHfO3 on conducting, grounded bases and performing the experiments in situ on the freshly prepared
samples. The measurements were performed at a sample temperature of 18–20 K. We compare the data with
nonrelativistic density functional theory (DFT) calculations based on the local density approximation (LDA)
using the lowtemperature bulk space group P21=n. In this work we use the generalized gradient approxi-
mation (GGA) to the density functional theory (DFT) within a plane-wave pseudopotential scheme24–26 as
implemented in Quantum ESPRESSO. To further explore the electronic structure of the EuHfO3 cubic, we
calculated the projected density of states (PDOS). model system was achieved by replacing ions. Absorbent
materials must have a set of properties, including a high thermal capture cross-section. neutrons, the lowest
possible rate of degradation of neutron-absorbing isotopes during the term functioning, high resistance to
radiation damage and swelling under the influence of irradiation, including number at elevated temperatures,
as well as high corrosion resistance. Qua Commonly used absorbent elements HfB2, B4C, Ag-In-Cd and B4C
alloys- (10 ... 20) wt. at the same time, titanates and lanthanide hafnates in their properties may exceed
the above. The electronic structures calculated here reported were carried out using the functional theory of
spin polarized density (DFT + U) with periodic model implemented in Vienna. Ab Initio Simulation Pack-
age. We employ Dudarev’s approach to DFT+U calculations to correct the self-interaction error inherent
in current DFT exchange correlation functionals when applied to transition metals with tightly localized
d electrons. A key breakthrough in the understanding of bismuthates came in the work of Franccini and
colleagues, who showed that DFT calculations using the hybrid density functional HSE could quantitatively
explain the CD-CDW found in EuHfO3.
In the present work provides a study on the EuHfO3[1] by means of [2] [3] [4] [5] [6] [7] [8] [9] [10] [11]
[12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] [34] [35] [36]
[37] [38] [39] [40]

✩ This document is a collaborative effort.

∗ Corresponding author
∗∗ Principal corresponding author

Email address: efracio01@gmail.com (guino adriel ayala chauca)

1 This is the specimen author footnote.

Preprint submitted to Elsevier February 2, 2022

 Fig. 1. Ilustracion de la imagen cubica del trabajo hablado.

2. Computational methodology

For the calculation of the total energy of the EuHfO3, the LINUX operating system is used, for which the
Virtual Box is initially downloaded, which is a virtualization software, also called type 2 hypervisor. It is used
to generate virtualizations of the operating system within a existing physical computer, generating what are
known as virtual machines. Installed within this software is Ubuntu, which is a community-developed operat-
ing system that is perfect for laptops, desktops, and servers. With this software, you can download Quantum
ESPRESSO, which is an integrated set of open-source computer codes for electronic structure calculation and
nanoscale material modeling. It is based on the theory of the density function, plane waves and pseudopo-
tentials. It is divided into a core core of components and a set of plugins that perform more advanced tasks,
as well as a number of third-party packages designed to be interoperable with the core components, such
as: gfortran, libblas-dev, liblapack-dev, libffw3- dev, libopenmpi-dev, etc. The installation is done within
the UBUNTU terminal. Then we proceed to download the pseudopotentials Eu, Hf and O on the following
page: http://www.quantum-espresso.org/ we download these files, we proceed to download the primitive cif
file for the EuHfO3 cell with 5 atoms on the next page https://materialsproject.org/materials/mp-22942/.
Subsequently, the downloaded upf files are installed in the UBUNTU terminal, in order to modify the struc-
ture viewer and the Quantum ESPRESSO input generator, the downloaded primitive cell is used, then the
generated file is copied to the terminal to be able to find the total energy and the other calculations. Our to-
tal energy calculations are based on density functional theory approximating local density, pseudopotentials
that preserve the norm, and the Ceperley-Alder expression for exchange and connections. Wave functions
are expanded in the wave plane using a shear energy E Pw ¡40 Ry. The Brillouin area show is performed
with special Ne points of the Monkhorst-Pack scheme where Np varies between 40 and 100. A Gaussian
broadening method has been used for partially filled bands. To find the position of static equilibrium, they
have calculated the total energy for various values of the cubic lattice constant. The calculated values can
fit well with the Murnaghan equation of state that yields the lattice constant of equilibrium and the volume
modulus. The control calculations produce results very similar to the total energies as for the first choice,
within a constant general change in the energies. To verify the method, we first determine the total energy
of cubic BaBiO3 for six different volumes of the primitive cell between 40 and 100 times the experimental
volume. The calculations of the values are insensitive to different base choices, used to interpolate the charge
density between the spheres and to different k-point tests using 4 and 9 k-points. The control calculations
produce results very similar to the total, the resistivity data confirm our prediction that EuHfO3 remains
insulating up to at least 80 GPa. The authors also report a theoretical phase diagram in excellent agree-
ment with ours, confirming our main conclusion that BaBiO3 remains a charge-ordered insulator up to high
pressures, forming more and more distorted structures.
EuHfO3 on conducting, grounded bases and performing the experiments in situ on the freshly prepared
samples. The measurements were performed at a sample temperature of 18–20 K. We compare the data with
nonrelativistic density functional theory (DFT) calculations based on the local density approximation (LDA)
using the lowtemperature bulk space group P21=n. In this work we use the generalized gradient approxi-
mation (GGA) to the density functional theory (DFT) within a plane-wave pseudopotential scheme24–26 as

2
 Fig. 2. EuHfo3.pdosa tm1(Eu)detalledeldesarrolloenBU N T U terminal.

implemented in Quantum ESPRESSO. To further explore the electronic structure of the EuHfO3 cubic, we
calculated the projected density of states (PDOS). model system was achieved by replacing ions. The cal-
culated electronic structures reported herein werecarried out using spin-polarized density functional theory
(DFT+U) with periodic model as implemented in Vienna Ab Initio Simulation Package (VASP 5.3). We
employed Dudarev’s approach for DFT+U calculations to correct for the self-interaction error inherent in
current exchange-correlation functionals DFT when applied to transition metals with tightly localized d elec-
trons. A key advance in the understanding of the bismuthates came in the work of Franccini and co-workers,
who showed that DFT calculations using the HSE hybrid density functional could account quantitatively for
the CD-CDW found in EuHfO3. This computationally more intensive HSE functional corrects the tendency
of LDA calculations to overestimate screening. The HSE functional (and equivalent approaches) accounts
for the non-local dynamic correlations present in the bismuthates.
All electronic structure calculations reported in this work were performed with the Quantum-ESPRESSO
package [? ] []

3. Results and discussion

Machine learning, in itself, requires no knowledge of the underlying physical principles when predicting
heat capacity. The process of converting the element-derived features into a prediction are handled by the
algorithm using purely statistical methods. In the case of heat capacity, the origin and mechanism has been
well known for many years.
We expect the most important features to align with the physical mechanisms of heat capacity. In fact,
the three most important features when predicting heat capacity at elevated temperatures, not including
Neumann-Kopp calculations, are: 1. valence-shell s electrons 2. Unfilled f valence electrons 3. Outer
shell electrons These features are all properties typically associated with the bonding of the molecule. The
traditional understanding of heat capacity, which utilizes the vibrational frequencies in the solid, relates well
to this observation since bond strength and type will influence vibrational frequencies. Thus, the observed
features reinforce the currently understood physical mechanism of heat capacity. En el metodo de quantum
heat capacity has traditionally been abandoned at elevated temperature values, forcing some to rely on the
cumbersome Cation/Anion contribution method, or DFT calculations. These processes are time intensive,
and in some instances, oxide and Cation/Anion values themselves are not well results in this work suggest
that machine learning predictions can not only replace as a high-throughput method at room temperature,
but can also be used at elevated temperatures with acceptable prediction accuracy. LOS RESULTADOS
SON :
3
 Fig. 3. ” EuHfo3.pdosa tm1(Eu)w tc1(s”

Fig. 4. ”EuHfo3.pdost ot”

Fig. 5. ”EuHfo3.pdost op(eu)

3.1. Crystal Structure

4. Conclusions

In summary, in this work werThe phase diagrams for La-Hf-O and Eu-Hf-O systems at 0K were con-
structed with the help of the first-principle modeling method. One of the main differences between these
systems is the existence of a nonequilibrium La2HfO5 phase in the La-Hf-O system. Equimolar mixtures of
La2O3 + HfO2 Eu2O3 + HfO2 oxides were subjected to mechanochemical treatment for 45 min. The struc-
ture and phase composition of the products of mechanosynthesis were investigated. The authors formulated
4
mechanisms of phase transformations during the mechanochemical treatment La2O3 + HfO2 Eu2O3 +
HfO2 mixtures. The formation of the non-equilibrium La2HfO5 phase during mechanochemical treatment
and a significantly higher degree of conversion of the starting reagents to the stable La2Hf2O7 phase were
detected for the Eu2O3 + HfO2 mixture, while the Eu2O3 + HfO2 mixture was characterized by selective
amorphization of europium oxide, structural transformations of hafnium oxide from monoclinic orthorhom-
bic, and relatively low conversion to the Eu2Hf2O7 phase. Keywords: mechanochemical synthesis, phase
transformations, first-principle calculations, neutron absorbers

5. Acknowledgements

First of all I want to thank all my members of the group, who with their knowledge and support we were
able to achieve this report through each of the stages of this project to achieve the results I was looking for.
I also want to thank the professor of the area for providing me with all the resources and tools that were
necessary to carry out the research process. We would not have been able to arrive at these results had it
not been for their unconditional help. Thank you all very much.

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