Tight-Binding parameters for Titanium

We currently have three sets of tight-binding parameters for Titanium:

• The current best set of parameters is described in the paper ``Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond,'' by M. J. Mehl and D. A. Papaconstantopoulos. This has been submitted to Phys. Rev. Letters, and is available as preprint cond-mat/0111180.

  Structure	Minimum Volume/Atom (Bohr3)	Maximum Volume/Atom (Bohr3)
  fcc (A1)	50	135
  bcc (A2)	50	135
  hcp (A3)	85	135
  omega (C32)	85	135
  simple cubic (Ah)	65	141
  Reference:	preprint cond-mat/0111180

  Use of the parameters outside of these ranges may result in unphysical behavior.

  Get the parameters (ti_par_01).

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• The oldest set of tight-binding parameters were fit to first-principles Augmented Plane Wave (APW) results over the following ranges:

  Structure	Minimum Lattice Constant (Bohr)	Maximum Lattice Constant (Bohr)
  fcc (A1)	8.29	8.69
  bcc (A2)	6.40	7.00
  Reference	Phys. Rev. B 54, 4519-30 (1996)

  Use of the parameters outside of these ranges may result in unphysical behavior.

  Get the parameters (ti_par).
  

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• Another set of tight-binding parameters were fit to first-principles Linearized Augmented Plane Wave (LAPW) results using the Perdew-Wang 1991 GGA over the following ranges:

  Structure	Minimum Lattice Constant (Bohr)	Maximum Lattice Constant (Bohr)
  fcc (A1)	7.00	8.00
  bcc (A2)	5.50	6.40
  Reference	1999 March Meeting, Atlanta, WC07
  	gzipped Postscript viewgraphs of this talk

  Use of the parameters outside of these ranges may result in unphysical behavior.

  Get the parameters (ti_gga_par).