Properties of LaB6 elucidated by density functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 19, 2004, Pages 1-4

  Monnier, R ^a   Delley, B ^b  

^a ETH ZURICH   (Switzerland)

^b PAUL SCHERRER INSTITUTE   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BORON; LANTHANUM;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRODE; ELECTRON; ENTHALPY; EVAPORATION; NEUTRON SCATTERING; PHONON; PHYSICAL CHEMISTRY;

EID: 12344296329     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.193403     Document Type: Article

References (23)

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12. 3 code and used the DNP basis set [B. Delley, J. Chem. Phys. 92, 508 (1990); 113, 7756 (2000)]. This basis set includes numerical atomic response functions of s, p, d (and f for La) character in addition to the exact numerical solutions for the density functional atom, and is expected to give better than 1 mHartree total accuracy per atom in general. The basis functions have finite tails to help linear scaling methods for all except obtaining the density matrix by diagonalization. Tail lengths have been varied between 9 and 12.5 a.u. for boron and between 9 and 17 a.u. for lanthanum. k-space integrations have been performed with a shifted 6X6X2 Monkhorst-Pack [Phys. Rev. B 13, 5188 (1976)] mesh for the 1 x 1 x 5 supercells, which amounts to six symmetry unique k points. A thermal broadening of 2 mHartree has been used. The total energy has been modified with the entropy term proposed by M. Weinert and J. W. Davenport [Phys. Rev. B 45, 13709 (1992)] to make the energy functional variational. The computed ground state lattice constant a, and internal coordinate x are 4.156 Å and 0.201, respectively, which can be compared to the experimental values at 10 K, 4.1527 Å, and 0.1993 given by C. H. Booth et al. [Phys. Rev. B 63, 224302 (2001)].
13. 3 code and used the DNP basis set [B. Delley, J. Chem. Phys. 92, 508 (1990); 113, 7756 (2000)]. This basis set includes numerical atomic response functions of s, p, d (and f for La) character in addition to the exact numerical solutions for the density functional atom, and is expected to give better than 1 mHartree total accuracy per atom in general. The basis functions have finite tails to help linear scaling methods for all except obtaining the density matrix by diagonalization. Tail lengths have been varied between 9 and 12.5 a.u. for boron and between 9 and 17 a.u. for lanthanum. k-space integrations have been performed with a shifted 6X6X2 Monkhorst-Pack [Phys. Rev. B 13, 5188 (1976)] mesh for the 1 x 1 x 5 supercells, which amounts to six symmetry unique k points. A thermal broadening of 2 mHartree has been used. The total energy has been modified with the entropy term proposed by M. Weinert and J. W. Davenport [Phys. Rev. B 45, 13709 (1992)] to make the energy functional variational. The computed ground state lattice constant a, and internal coordinate x are 4.156 Å and 0.201, respectively, which can be compared to the experimental values at 10 K, 4.1527 Å, and 0.1993 given by C. H. Booth et al. [Phys. Rev. B 63, 224302 (2001)].
14. 3 code and used the DNP basis set [B. Delley, J. Chem. Phys. 92, 508 (1990); 113, 7756 (2000)]. This basis set includes numerical atomic response functions of s, p, d (and f for La) character in addition to the exact numerical solutions for the density functional atom, and is expected to give better than 1 mHartree total accuracy per atom in general. The basis functions have finite tails to help linear scaling methods for all except obtaining the density matrix by diagonalization. Tail lengths have been varied between 9 and 12.5 a.u. for boron and between 9 and 17 a.u. for lanthanum. k-space integrations have been performed with a shifted 6X6X2 Monkhorst-Pack [Phys. Rev. B 13, 5188 (1976)] mesh for the 1 x 1 x 5 supercells, which amounts to six symmetry unique k points. A thermal broadening of 2 mHartree has been used. The total energy has been modified with the entropy term proposed by M. Weinert and J. W. Davenport [Phys. Rev. B 45, 13709 (1992)] to make the energy functional variational. The computed ground state lattice constant a, and internal coordinate x are 4.156 Å and 0.201, respectively, which can be compared to the experimental values at 10 K, 4.1527 Å, and 0.1993 given by C. H. Booth et al. [Phys. Rev. B 63, 224302 (2001)].
15. 3 code and used the DNP basis set [B. Delley, J. Chem. Phys. 92, 508 (1990); 113, 7756 (2000)]. This basis set includes numerical atomic response functions of s, p, d (and f for La) character in addition to the exact numerical solutions for the density functional atom, and is expected to give better than 1 mHartree total accuracy per atom in general. The basis functions have finite tails to help linear scaling methods for all except obtaining the density matrix by diagonalization. Tail lengths have been varied between 9 and 12.5 a.u. for boron and between 9 and 17 a.u. for lanthanum. k-space integrations have been performed with a shifted 6X6X2 Monkhorst-Pack [Phys. Rev. B 13, 5188 (1976)] mesh for the 1 x 1 x 5 supercells, which amounts to six symmetry unique k points. A thermal broadening of 2 mHartree has been used. The total energy has been modified with the entropy term proposed by M. Weinert and J. W. Davenport [Phys. Rev. B 45, 13709 (1992)] to make the energy functional variational. The computed ground state lattice constant a, and internal coordinate x are 4.156 Å and 0.201, respectively, which can be compared to the experimental values at 10 K, 4.1527 Å, and 0.1993 given by C. H. Booth et al. [Phys. Rev. B 63, 224302 (2001)].
16. 3 code and used the DNP basis set [B. Delley, J. Chem. Phys. 92, 508 (1990); 113, 7756 (2000)]. This basis set includes numerical atomic response functions of s, p, d (and f for La) character in addition to the exact numerical solutions for the density functional atom, and is expected to give better than 1 mHartree total accuracy per atom in general. The basis functions have finite tails to help linear scaling methods for all except obtaining the density matrix by diagonalization. Tail lengths have been varied between 9 and 12.5 a.u. for boron and between 9 and 17 a.u. for lanthanum. k-space integrations have been performed with a shifted 6X6X2 Monkhorst-Pack [Phys. Rev. B 13, 5188 (1976)] mesh for the 1 x 1 x 5 supercells, which amounts to six symmetry unique k points. A thermal broadening of 2 mHartree has been used. The total energy has been modified with the entropy term proposed by M. Weinert and J. W. Davenport [Phys. Rev. B 45, 13709 (1992)] to make the energy functional variational. The computed ground state lattice constant a, and internal coordinate x are 4.156 Å and 0.201, respectively, which can be compared to the experimental values at 10 K, 4.1527 Å, and 0.1993 given by C. H. Booth et al. [Phys. Rev. B 63, 224302 (2001)].
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19. -1. The size of the necks is extremely sensitive to the value of the Fermi energy, and an upwards shift of the latter by ∼13 meV brings the spheroids into contact. This "latent change in FS topology" results in the anomalies observed in the acoustic branches of the computed phonon spectrum along Γ-M.
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