Computational Insights Into the Electronic Structure and Magnetic Properties of Rhombohedral Type Half-Metal GdMnO3 With Multiple Dirac-Like Band Crossings

Yu Chang; Sung-Ryong Moon; Xin Wang; Rabah Khenata; H Khachai; Minquan Kuang

doi:10.3389/fchem.2020.00558

Computational Insights Into the Electronic Structure and Magnetic Properties of Rhombohedral Type Half-Metal GdMnO₃ With Multiple Dirac-Like Band Crossings

Front Chem. 2020 Jul 17:8:558. doi: 10.3389/fchem.2020.00558. eCollection 2020.

Authors

Yu Chang^{1

2}, Sung-Ryong Moon², Xin Wang^{1

2}, Rabah Khenata³, H Khachai⁴, Minquan Kuang⁵

Affiliations

¹ Tonghua Normal University, Tonghua, China.
² Department of Electronic Engineering, Wonkwang University, Iksan, South Korea.
³ Laboratoire de Physique Quantique de La Matiere et de Modelisation Mathematique (LPQ3M), Université de Mascara, Mascara, Algeria.
⁴ Laboratoire D'etude des Materiaux & Instrumentations Optiques, Physics Department, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel Abbès, Algeria.
⁵ School of Physical Science and Technology, Southwest University, Chongqing, China.

Abstract

In spintronics, half-metallic materials (HMMs) with Dirac-like cones exhibit interesting physical properties such as massless Dirac fermions and full spin polarization. We combined first-principles calculations with the quasi-harmonic Debye model, and we proposed that the rhombohedral GdMnO₃ is an HMM with multiple linear band crossings. The physical properties of GdMnO₃ were studied thoroughly. Moreover, the changes of multiple linear band crossings and 100% spin polarization under spin-orbit coupling as well as the electron and hole doping were also investigated. It is noted that such spin-polarized HMMs with linear band crossings are still very rare in two-dimensional and three-dimensional materials.

Keywords: DFT; electronic structures; half-metal; rhombohedral; spin-polarization; spintronics.