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Ab initio calculations for properties of MAX phases , , and
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10.1063/1.2182009
/content/aip/journal/apl/88/10/10.1063/1.2182009
http://aip.metastore.ingenta.com/content/aip/journal/apl/88/10/10.1063/1.2182009

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

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.

Tables

Generic image for table
Table I.

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.

Generic image for table
Table II.

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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/content/aip/journal/apl/88/10/10.1063/1.2182009
2006-03-08
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations for properties of MAX phases Ti2TlC, Zr2TlC, and Hf2TlC
http://aip.metastore.ingenta.com/content/aip/journal/apl/88/10/10.1063/1.2182009
10.1063/1.2182009
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