Peer-Reviewed Journal Details
Mandatory Fields
Fahy S, Chang KJ, Louie SG, Cohen ML;
1987
April
Physical Review B
Pressure coefficients of band gaps of diamond.
Validated
()
Optional Fields
35
11
5856
5859
Ab initio pseudopotential calculations of the pressure dependence of the direct and indirect band gaps in diamond using a plane-wave and a local-orbital method are presented. The pressure derivative of the fundamental gap is found to be positive, in contrast with the negative derivative usually observed near the X point in the diamond- and zinc-blende-structure semiconductors. Its value is found to be 0.53 meV/kbar for the local-orbital method and 0.58 meV/kbar for the plane-wave method, as compared to the measured value of 0.5 meV/kbar. The anomalous sign of the pressure derivative of the fundamental gap is understood in terms of the absence of d states with the same principal quantum number as the low-lying s and pvalence states of the carbon atom.
http://link.aps.org/doi/10.1103/PhysRevB.35.5856
10.1103/PhysRevB.35.5856
Grant Details