Lattice Anomaly of LiBC and Related Compounds under Anisotropic Compression

抄録

The electronic and lattice properties of LiBC and related compounds under anisotropic compression conditions are calculated by first-principles methods. The lattice properties are optimized automatically by the first-principles molecular dynamics (FPMD) method. An anomalous lattice behavior of LiBC under a,b-axis compression is found, which implies a kind of negative Poisson ratios.