The Raman Spectrum and High Lattice Thermal Conductivity of Ternary Layered Boride Cr3AlB4 |
| S. Wanga, b, B. Liua, J. Songa, b
aSchool of Mathematics and Physics, Nanyang Institute of Technology, Changjiang Road, No. 80, 473004 Nanyang City, Henan, China bHenan Province Engineering Technology Research Center of New Optoelectronic and Storage Materials, Changjiang Road, No. 80, 473004 Nanyang City, Henan, China |
| Full Text PDF |
| The Raman spectrum and lattice thermal conductivity of the ternary layered boride Cr3AlB4 were investigated using first-principles methods in this study. The results of the electronic band structure indicate that Cr3AlB4 exhibits metallic properties. Cr3AlB4 also exhibits 9 Raman-active and 12 infrared-active modes. Low- and mid-frequency motions are dominated by Cr and Al displacements, whereas high-frequency modes arise chiefly from B-atom vibrations. The computed lattice thermal conductivity of Cr3AlB4 is 87.9 W/(m K); the phonon lifetime is long at low frequencies, while the overall group velocity remains modest. However, the effects of anharmonic vibrations are minimal, as indicated by a small Grüneisen parameter, and the anharmonic scattering rate is also low due to a limited weighted phase space. The elevated thermal conductivity of Cr3AlB4 arises from its compact crystal structure, strong covalent bonds, minimal anharmonic vibration effects, and fewer phonon scattering channels. |
DOI:10.12693/APhysPolA.148.228 topics: Cr3AlB4, Raman spectrum, lattice thermal conductivity |