Shevlin, SA;
Curioni, A;
Andreoni, W;
(2005)
Ab initio design of high-k dielectrics: LaxY1-xAlO3.
PHYS REV LETT
, 94
(14)
, Article 146401. 10.1103/PhysRevLett.94.146401.
![[thumbnail of 1333641.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/application_pdf.png) Preview |
PDF
1333641.pdf Download (146kB) |
Abstract
We use calculations based on density-functional theory in the virtual crystal approximation for the design of high-k dielectrics, which could offer an alternative to silicon dioxide in complementary metal-oxide semiconductor devices. We show that aluminates LaxY1-xAlO3 alloys derived by mixing aluminum oxide with lanthanum and yttrium oxides have unique physical attributes for a possible application as gate dielectrics when stabilized in the rhombohedral perovskite structure, and which are lost in the orthorhombic modification. Stability arguments locate this interesting composition range as 0.2 < x < 0.4. Phase separation in microdomains is shown to have the tendency to further enhance the dielectric constant. We propose this as a novel family of high-k dielectrics deserving experimental exploration.
| Type: | Article |
|---|---|
| Title: | Ab initio design of high-k dielectrics: LaxY1-xAlO3 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.94.146401 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.94.146401 |
| Language: | English |
| Additional information: | © 2005 The American Physical Society |
| Keywords: | VIRTUAL-CRYSTAL APPROXIMATION, PEROVSKITE-LIKE COMPOUNDS, HAFNIUM-SILICATE FILMS, ELECTRICAL-PROPERTIES, AMORPHOUS LAALO3, GATE DIELECTRICS, BAND OFFSETS, OXIDES, PB(ZR1-XTI(X))O-3, PSEUDOPOTENTIALS |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1333641 |
Archive Staff Only
 |
View Item |
