Anharmonic phonon frequency shift in MgB2

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 22, 2003, Pages

  Lazzeri, Michele ^a   Calandra, Matteo ^a   Mauri, Francesco ^a  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BORON DERIVATIVE; MAGNESIUM DERIVATIVE;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; MATHEMATICAL ANALYSIS; PHONON; RADIATION SCATTERING; TEMPERATURE;

EID: 0742322714     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.220509     Document Type: Article

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37. 4 in good agreement with those of Ref. 8.
38. 2g mode. This implies that, in the summation done to obtain (Formula presented) from Eq. (2) at T = 0, the largest part of the terms have a negative value.
39. (4). While computing the shifts from Eq. (2) we always use frequencies calculated using the well converged 16 × 16 × 16 electronic integration grid.