Magnetocaloric, electronic, magnetic, optical and thermoelectric properties in antiferromagnetic semiconductor GdCrO3: Monte Carlo simulation and density functional theory

• Published in: Journal of crystal growth Vol. 581; p. 126509
• Main Authors: Kadim, G., Masrour, R., Jabar, A.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.03.2022; Elsevier BV
• Subjects: A1. DFT calculations; A1. Monte Carlo simulation; Antiferromagnetism; B2. Electronic properties; B2. GdCrO3 perovskite; B2. Optical properties; Density functional theory; Electrical resistivity; Gadolinium; Magnetic moments; Magnetic properties; Mathematical analysis; Monte Carlo simulation; Neel temperature; Optical properties; Seebeck effect; Thermal conductivity; Thermoelectric properties B2. Magnetic and magnetocaloric properties; Thermoelectricity; A1. Monte Carlo simulation; B2. Electronic properties; B2. Optical properties; Thermoelectric properties B2. Magnetic and magnetocaloric properties; A1. DFT calculations; B2. GdCrO3 perovskite
• ISSN: 0022-0248; 1873-5002
• DOI: 10.1016/j.jcrysgro.2021.126509

•DFT and MCS are performed on magnetocaloric, electronic and thermoelectric of GdCrO3.•GdCrO3 has semiconductor character and antiferromagnetic behavior.•Presence of spin reorientation transition is also observed in GdCrO3.•Maximum of MEC and RCP increase with increasing the magnetic field in GdCrO3.•Optical and thermoelectric properties of this compound are also characterized. Density functional theory and Monte Carlo simulation are performed on the magnetocaloric, electronic, optical, thermoelectric and magnetic properties of GdCrO3. The density of states diagrams is discussed. The values of the exchange energy calculated between the magnetic configurations Gd and Cr atoms was calculated. The GdCrO3 has semiconductor character and antiferromagnetic behavior. The dielectric function, absorption and reflectivity are also investigated. The thermoelectric response is evaluated by calculating electrical conductivity, thermal conductivity and seebeck coefficient (S) by using BoltzTraP code. The magnetic moment of Cr and Gd are calculated. The Néel temperature has been obtained. The presence of spin reorientation transition is also observed in this system. The maximum magnetic entropy change and relative cooling power are found to be respectively, 2.64 J.K−1.kg−1 and 25 J.kg−1 for h = 5 T.