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Local density of states (LDOS) for . The LDOS for the states are not shown since they do not contribute much to bonding. The zero of the energy is taken at the Fermi energy shown by a dotted line.
The total density of states (DOS) is shown as a function of energy for the three phases studied. The zero of the energy is taken at the Fermi energy shown by a dotted line.
The table lists the eight atom basis for the unit cell phase (see Refs. 10–12) with , Zr, or Hf. The lattice vectors of this hexagonal unit cell with lattice constants and are: , , and . The constants are , , and . The constant “” corresponding to the internal degree of freedom is given in Table II for each phase.
Equilibrium values of the hexagonal unit cells in Table I: the lattice constants and , their ratio , , equilibrium volume , and bulk modulus for the three phases calculated with GGA, compared with experimental values. The internal degree of freedom in the unit cells is defined in Table I.
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