In this article we discuss the Slater–Koster (SK) tight-binding (TB) method from the
perspective of our own developments and applications to this method. We first present an …

The structural, electronic, elastic, magnetic, and thermodynamic properties of two new
Heusler alloys Rh 2 MnZ (Z= Zr, Hf) are studied based on the first principal calculation using …

Ab initio full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L) APW+
lo) calculations are performed to study the hydrostatic pressure dependence of the …

The structural, elastic, electronic, magnetic and thermodynamic properties of Co 2 TaGa full-
Heusler alloy are investigated using density functional theory-based full-potential linearized …

Recent advancements in manufacturing, finite element analysis (FEA), and optimization
techniques have expanded the design possibilities for metamaterials, including isotropic …

A theoretical formalism to calculate the single crystal elastic constants for orthorhombic
crystals from first principle calculations is described. This is applied for TiSi 2 and we …

Current state and historical evolution of theoretical strength calculations is presented as a
brief overview completed by a database of selected theoretical and experimental results …

Most next-generation Li ion battery chemistries require a functioning lithium metal (Li)
anode. However, its application in secondary batteries has been inhibited because of …

Phase transitions in nickel-titanium shape-memory alloys are investigated by means of
atomistic simulations. A second nearest-neighbor modified embedded-atom method …

We present detailed investigations of the structural, elastic, dielectric, and piezoelectric
properties of scandium aluminum nitride (Sc x Al 1− x N) with the wurtzite crystal structure by …