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Solids under Pressure. Ab Initio Theory
| Content Provider | Semantic Scholar |
|---|---|
| Author | Christensen, Niels Egede Novikov, Denis Alonso, Rosario |
| Copyright Year | 2007 |
| Abstract | Parameter-free calculations based on the density-functional theory are used to examine high-pressure phases of solids, mainly semiconductors. For the elemental semiconductors, as represented by Si, the diamond!-tin!Imma sequence is examined, and for III-V semiconductors the optimization of the structural parameters of the Cmcm and Imm2 phases is described. The structural energy diierences are in several cases very small, and in some too small to allow a safe structure prediction on the basis of the calculations. In that context we also discuss ways to go beyond the local density approximation (LDA). We show that the predicted high-pressure phases may be signiicantly aaected by inclusion of (generalized) gradient corrections (GGA). Elemental Zn (hcp) is further taken as an example where we nd that the simple LDA leads to poor results. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.ifa.au.dk/~nec/Papers/HPSP8/HPSP.ps |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Ab initio quantum chemistry methods Anterior descending branch of left coronary artery Density functional theory Diet, Elemental Functional theories of grammar Gradient International System of Units Local-density approximation Mathematical optimization Semiconductor Semiconductors solid substance |
| Content Type | Text |
| Resource Type | Article |
