Study of vibrational properties of thermoelectric Columbite MnV2O6

• Published in: Indian journal of physics Vol. 99; no. 9; pp. 3341 - 3349
• Main Authors: Gaur, Rachana, Jindal, Ruby, Tripathi, Archana
• Format: Journal Article
• Language: English
• Published: West Bengal Springer Nature B.V 01.08.2025
• Subjects: Interatomic forces; Matrix methods; Orthorhombic phase; Potential energy; Vibration mode
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-025-03586-0

This paper presents theoretical calculations on the Raman and infrared (IR) vibrational modes within the orthorhombic structure of the Columbite MnV2O6. The analysis employs Wilson's GF matrix method for the MnV2O6 compounds with space group Pbcn and symmetry D2h14.The investigation involves the study of normal coordinates to understand Raman and IR vibrational modes. The calculated vibrational modes encompass zone center vibrational modes, considering ten stretching and eight bending force constants. The primary focus is on assigning Raman and infrared frequencies for the MnV2O6 compound in the orthorhombic phase. The study reveals a strong agreement between the observed Raman and IR vibrational modes and the theoretical calculations. Additionally, the paper explores the potential energy distributions for MnV2O6 compound to understand the role of interatomic forces in the calculated Raman and IR vibrational modes. The comprehensive analysis contributes to a deeper understanding of the vibrational properties of the columbite phase MnV2O6 with potential implications in materials science and related fields.