Pis’ma v ZhETF, vol. 111, iss. 4, pp. 228 - 229

February 25

Electronic structure of transition-metal pnictides oxides La₃T₄As₄O₂

phase (T = Ni, Cu) from ab-initio calculations

Z.Bendeddouche⁺, A.Zaoui⁺¹⁾, S.Kacimi⁺, S.Abbaoui⁺, A.Kadiri⁺, A.Boukortt^∗

⁺Laboratoire de Physique Computationnelle des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algérie

^∗Laboratoire d’Elaboration et Caractérisation Physico Mécanique et Métallurgique des Matériaux (ECP3M). Département de Génie

Electrique, Faculté des Sciences et de la Technologie, Université Abdel Hamid Ibn Badis de Mostaganem, 27000, Algérie

Submitted 2 November 2019

Resubmitted 2 November 2019

Accepted 9

January 2020

DOI: 10.31857/S0370274X20040049

Oxypnictide systems based on transition metals and

We employ the hybrid full-potential augmented

rare earths offer a promising platform to understand the

plane wave plus local orbital method within the den-

physical properties of the new superconducting pnictide

sity functional theory as implemented in WIEN2k code

compounds [1,2]. The family 3442-type Ln₃T₄Pn₄O₂ is

[14]. We perform calculation of electronic structure of

one of the oxypnictide phases that interest us particu-

La₃T₄As₄O₂ (T = Ni, Cu) compounds using the local

larly. A number of experimental research studies have

density approximation LDA [15], the generalized gra-

been published for this type of compounds [3-9] but

dient approximation GGA [16] together with their on-

just a few theoretical studies ab-initio have been re-

site Coulomb interaction added versions, LDA + U and

ported [3,10]. Their crystalline structure represents a

GGA + U [17].

convolution of the structure of the families 122 [11,12]

First, we investigated the electronic structure of

and 1111 [13] of pnictides. The lanthanum compounds

La₃T₄As₄O₂ (T = Ni, Cu) by the first principle calcu-

reported in [9] in the two T = Cu, Ni series show a

lations. We also studied the electronic structure of the

Pauli paramagnetic behavior and a T_C = 1.7 K super-

1111 and 122 systems because they would be of great

conductivity was reported only in the La₃Ni₄As₄O_2-δ

help for better understanding the physical properties

compound. None of the others compounds synthesized

of the 3442 materials. The absence in literature of any

in [9] is superconducting, however, a complex magnetic

information about the ab-initio electronic structure of

behavior is observed. Ce₃Cu₄As₄O_2-δ is the only non-

the 3442-compounds leads us to study these new mate-

metal among all the compounds presented. Note that

rials, which offer a new voice towards the superconduc-

the superconductivity was also observed at low critical

tivity. For this, we have used four different approaches

temperature TC = 2.2 K previously in the analogous

in order to give a better description of the electronic

compound La₃Ni₄P₄O₂ [3]. Very few ab-initio calcula-

structure of the studied systems. Effectively, the GGA

tions on this series of 3442-compounds have been re-

calculations give correct ground state properties com-

ported so far to our knowledge [3,10].

paring favorably with their similar P-3442 compound [3]

In this work, we have chosen to determine the struc-

and the synthesized 3442 systems with vacancies [9]. All

tural and electronic properties of the new La₃T₄As₄O₂

structural parameters such as lattice constants, internal

compounds with a lamellar structure, based on lan-

parameters, interatomic distances and angles are com-

thanum and arsenic for T = Ni, Cu, in order to con-

parable to experimental [11] (3442 structures with va-

tribute to a better exploration and knowledge of these

cancies) and theoretical [3] (P-3442) data. We note that

compounds. Property calculations were also made for

the lattice constants (a₀ and c₀) satisfy the inter-growth

the quaternary and ternary compounds LaTAsO and

conditions of the “3442” structure. The band structure

LaT₂As₂ (T = Ni, Cu). Finding points in common be-

and the density of states of La₃Ni₄As₄O₂ compound are

tween the three families makes it possible to identify

found very comparable with the results of I. R. Shein

certain criteria that might favor superconductivity at

and A. L. Ivanovskii [3] for La₃Ni₄P₄O₂ compound. We

higher temperatures in these compounds.

found a topological similarity between the Fermi sur-

faces of Ni-3442 and Ni-1111 systems, which respect the

five band model. We strongly believe that this range

¹⁾e-mail: ali_zaoui@yahoo.fr

of materials can be a promising platform for new su-

228

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Electronic structure of transition-metal pnictides oxides. . .

229

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