Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation

Abstract

We present calculated interband transitions and effective masses for diamond from first principles including electron correlation effects via the GW-approximation. Our findings are in agreement with experiments, already the first iteration of the GW-scheme gives a direct gap at the gamma-point of 7.38 eV and a indirect gap of 5.75 eV close to experimental values. For deeper bands a quasiparticle self-consistent method is necessary to accurately reproduce the valence band width to 23.1 eV. We also obtain effective hole masses along different symmetry axes and electron conduction masses, ml = 1.1m0 and mt = 0.22m0

Charge Transport Phenomena Unique to Diamond

“…Figure 4 is a plot of the measured (using the ToF technique) drift velocity vs. electric field applied in the [100] direction, for electrons in cool (on the [100] axis) and hot (on perpendicular axes) valleys, respectively, confirming the strong valley transport anisotropy. From the ratio hot/cool valley drift mobility at low fields the ratio of longitudinal to transversal effective mass can be calculated: we find m l /m t = 5.2 ± 0.2 [27] in agreement with recent ab-initio bandstructure calculations: m l /m t = 5.2-5.5 [32]. In recent cyclotron resonance measurements a slightly higher value was obtained: m l /m t = 5.5 [33].…”

“…Below 150 K, however, holes and electrons behave very differently. This can be traced to the completely different structure of the valence and conduction bands in diamond [20,21] and to the high energy of optical phonons in diamond [22]. The very high energy of optical phonons leads to an absence of such phonons at low temperatures and therefore diamond behaves, due to the lack of optical phonon scattering, more like a vacuum than other semiconductor materials do.…”

Temperature and density dependence of exciton dynamics in IIa diamond: Experimental and theoretical study

“…Different values of electron and hole effective masses in diamond can be found in literature. Effective mass of density of states for electrons was calculated and measured to be , m e = 0.57 m 0 or 0.50 m 0 . Holes effective masses differ between heavy‐ and light‐hole bands .…”

“…Effective mass of density of states for electrons was calculated and measured to be , m e = 0.57 m 0 or 0.50 m 0 . Holes effective masses differ between heavy‐ and light‐hole bands . Published values of angle‐averaged effective mass for both types of holes are m h = 0.75 m 0 , m h = 0.88 m 0 or m h = 0.62 m 0 .…”

Band structure parameters of metallic diamond from angle-resolved photoemission spectroscopy

“…Furthermore, similar experimental probes do not always yield similar results [24]. Recently, pristine diamond of improved quality, where interesting magnetotransport properties may be observed, has been the object of theoretical [25] and experimental [26] papers. It is in this context that high-resolution ARPES measurements are necessary for a complete understanding of the electronic structure of this system and to connect it to low-energy electronic excitations.…”