Ab initio study of the pressure effects on image Original Research Article

Structural parameters and Mo 4d4d bands in geometrically frustrated pyrochlore R2Mo2O7R2Mo2O7 (R: Nd, Sm, Gd, Tb, Dy) have been studied using ab initio methods. Both of chemical pressure and external pressure give linear behaviors of structural parameters. The chemical pressure affects more strongly on Mo–O–Mo bond angle, oxygen coordinate and lattice constant, whereas one electron bandwidth varies more rapidly with external pressure in good agreement with experimental results.