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Ab initio design of high-k dielectrics: LaxY1-xAlO3

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. Green open access

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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
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