Novel Magnetic Materials

View the Magnetic Materials Database

(i) Formation energy:
We perform DFT calculations to calculate the formation energy with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary in a compositional phase diagram. Metastable compounds lie above the hull, and the distance to the hull (the energy relative to the hull) is a useful quantity to examine the metastability of a new compound.

(ii) Magnetic anisotropy constants:
Magnetic anisotropy constant, K^a-c, is defined as K^a-c = (E_a-E_c)/V, where E_a and E_c are the total energies for the magnetization oriented along the crystallographic a and c axes, respectively. Here, V denotes the volume of the unit cell. Similarly, K^b-c and K^b-a are defined as K^b-c = (E_b-E_c)/V and K^b-a = (E_b-E_a)/V, respectively. For cubic crystal systems, magnetic anisotropy constant, K^d-a, is defined as K^d-a = (E_d-E_a)/V, where E_d is the total energy for the magnetization oriented along the body-diagonal direction.

Collaborative PI: James R. Chelikowsky (University of Texas at Austin)
Collaborative PIs: Kai-Ming Ho and Cai-Zhuang Wang (Iowa State University)
Collaborative PIs: David Sellmyer and XiaoShan Xu (University of Nebraska–Lincoln)