Ab Initio Study of Structural, Electronic, Magnetic and Magnetoelastic Properties of the Magnetoelectric h -YMnO 3 Semic
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https://doi.org/10.1007/s11664-020-08592-y Ó 2020 The Minerals, Metals & Materials Society
ORIGINAL RESEARCH ARTICLE
Ab Initio Study of Structural, Electronic, Magnetic and Magnetoelastic Properties of the Magnetoelectric h-YMnO3 Semiconductor A. CHADLI ,1,2,7 B. LAGOUN,2,8 L. AISSANI,3,9 S. KHENCHOUL,4,10 I. CHADLI,1,11 R. MAKHLOUFI,5,12 and E.K. HLIL6,13 1.—Laboratory of Molecular Chemistry and Environment, Mohamed Khider University, Biskra, Algeria. 2.—Laboratory of Materials Physic, Amar Telidji University, Laghouat, Algeria. 3.—Laboratory of Active Components and Materials, Larbi Ben M’hidi University, Oum El-Bouaghi, Algeria. 4.—Laboratory of Materials Physico-Chemistry, Amar Telidji University, Laghouat, Algeria. 5.—Laboratory of Applied Chemistry, Mohamed Khider University, Biskra, Algeria. 6.—Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Ne´el, 38000 Grenoble, France. 7.—e-mail: [email protected]. 8.—e-mail: b.lagoun@ lagh-univ.dz. 9.—e-mail: [email protected]. 10.—e-mail: [email protected]. 11.—e-mail: [email protected]. 12.—e-mail: [email protected]. 13.—e-mail: [email protected]
Structural, electronic and magnetic properties of the hexagonal magnetoelectric YMnO3 oxide in low symmetry were investigated using density functional theory calculations and the full-potential linearized augmented plane wave method implemented in the Wien2k code. The results showed that the internal atomic relaxation calculations are in good agreement with the experimental data. The obtained results from electronic band gap calculations using the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA-PBE) reveal that the YMnO3 has a metallic character. However, the Tran–Blaha-modified Becke–Johnson (TB-mBJ) approach predicts a semiconductor type, as expected for YMnO3. The estimated band gaps are found to be close to 0.45 eV (ferromagnetic, FM) and 0.6 eV (anti-ferromagnetic, AFM). Moreover, calculations yielded a total magnetic moment of about 24 lB per unit cell. The magnetic moment carried by Mn atoms is revealed to be sensitive to the used approximation. Its value is equal to 3.3 lB and 3.5 lB for the GGA and GGA+mBJ approaches, respectively. Both values are in accordance with the experimental data. Key words: Multiferroic materials, yttrium, ab initio method, electronic band structure, DOS, magnetic properties
INTRODUCTION In recent years, hexagonal rare-earth RMnO3 (R= Ho-Lu, Y or Sc)1–3 manganites, which belong to a new class of materials, have attracted attention because they are considered as magnetic materials that have high potential applications.4–8 The yttrium manganites (h-YMO) have been used in
(Received June 19, 2020; accepted October 24, 2020)
various technologies such as magnetic randomaccess memories,6–10 colossal magnetoresistance (CMR),11,12 photocatalytic materials,13 magnetic refrigeration (MR) technology,14 electrical field sensors15,16 and photovoltaic materials.17 Besides, the h-YMO oxide is well-known as a multiferroic material,1,18–
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