Abstract
We study the structural, elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation and local density approximation GGA + mBJ. We have evaluated the ground state quantities. Also, we have presented the results of the band structure and densities of states. These results are in favourable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of this compound, we have analyzed the thermodynamic properties.
Highlights
Lanthanum aluminate (LaAlO3) is a promising alternative gate dielectric for the replacement of SiO2 in silicon MOSFETs due to its high-k value (∼25) [1], wide energy band gap (∼5 - 6 eV) [2,3], large optical band gap 6.2 eV [2,3,4] and good thermal stability in contact with Si [5,6]
Elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation and local density approximation GGA + mBJ
The charge density and potential are expanded in terms of crystal harmonics up to angular momenta L = 10, and a plane wave expansion has been used in the interstitial region
Summary
Lanthanum aluminate (LaAlO3) is a promising alternative gate dielectric for the replacement of SiO2 in silicon MOSFETs due to its high-k value (∼25) [1], wide energy band gap (∼5 - 6 eV) [2,3], large optical band gap 6.2 eV [2,3,4] and good thermal stability in contact with Si [5,6]. There have been many studies of the electronic and structural properties of LaAlO3, both of experimental [7,8,9,10,11,12,13,14,15,16] and theoretical aspects of bulk [17,18,19,20,21,22] as well as surface [23,24,25,26]. To the best of our knowledge, there are no theoretical reports on the thermal behaviour of LaAlO3 in the literature. The primary purpose of this work is to provide some additional information to the existing data on the physical properties of LaAlO3 with state-of the-art first-principles calculations.
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