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Title: Magnetostructural, mechanical and electronic properties of manganese tetraboride

Magnetostructural stabilities, mechanical behaviors and electronic structures of various phases of manganese tetraboride (MnB{sub 4}) have been investigated systematically by density functional theory (DFT) based first-principles methods. It is found that MnB{sub 4} undergoes temperature-induced phase transitions from the nonmagnetic (NM) monoclinic mP20 structure to the ferromagnetic (FM) orthorhombic oP10 structure at 438 K, then to the antiferromagnetic (AFM) orthorhombic oP10 structure at 824 K. We reveal that the NM insulating mP20 phase stabilizes by the Peierls distortion breaking the structural degeneracy, while the FM and AFM metallic oP10 phases stabilize by the Stoner magnetism lifting the spin degeneracy. Furthermore, the calculated mechanical properties show that the NM mP20, FM oP10, and AFM oP10 phases exhibit low compressibility and high hardness, which originate from their three-dimensional covalent boron networks. Therefore, this unique temperature-assisted insulator-metal transition, strong stiffness and high hardness suggest that MnB{sub 4} may find promising technological applications as thermoelectric switches and field effect transistors at the extreme conditions.
Authors:
; ;  [1]
  1. College of Engineering Science and Technology, Shanghai Ocean University, Shanghai 201306 (China)
Publication Date:
OSTI Identifier:
22492193
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 11; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANTIFERROMAGNETISM; ATOMIC FORCE MICROSCOPY; BORON; COMPRESSIBILITY; COVALENCE; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FERROMAGNETIC MATERIALS; FIELD EFFECT TRANSISTORS; FLEXIBILITY; HARDNESS; MANGANESE; MANGANESE BORIDES; MONOCLINIC LATTICES; ORTHORHOMBIC LATTICES; PHASE TRANSFORMATIONS; SPIN; THREE-DIMENSIONAL CALCULATIONS