First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides

Erkisi, Aytac
Sürücü, Gökhan
Ellialtioglu, Recai
Yildirim, Erdem Kamil
Among the class of ABO(3)-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised gradient approximation (GGA) within the density functional theory. On-site Coulomb interaction is also included in the calculations (GGA+U). After the determination of the stable phase, phase transition pressures have also been calculated. Then, their full structural, mechanical, electronic, optical and vibrational properties have been studied in stable orthorhombic (Pbnm) phase. Both compounds are non-magnetic insulators in their ground states. The energy gaps (E-g) of LaGaO3 and LaInO3 compounds have been found as 3.14 and 2.55eV, respectively. The calculated elastic constants and phonon dispersion curves confirm the stability of orthorhombic phase mechanically and dynamically.


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We present a density functional theory investigation of the adsorption properties of NO and NO2 as well as SO2 and SO3 on BaO and Pt overlayers on anatase TiO2(001) surface. Mono layers, bilayers, and trilayers of BaO grow without strain-induced large scale reconstructions. While the bilayer and trilayer preserve, to a large extent, the NO2 adsorption characteristics of the clean BaO(100) surface, the effect of the support is evident in SO2 and SO3 adsorption energies, which are somewhat reduced with respec...
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The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel-Vosko-Perdew-Wang and modified exact exchange potential of Becke-Johnson have been introduced for the structural and electronic properties of the ScxAl1-xN alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds (AlN and ScN) are found to be in very good agreement with the available experimental and theoretical ones. The stable ...
First-principles investigation of CO and CO2 adsorption on gamma-Al2O3 supported monoatomic and diatomic Pt clusters
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Supported clusters of transition metal atoms are key components of heterogeneous catalysts. Understanding their interaction with small molecular species is therefore an important step in catalyst design. In this work, we provide a detailed first-principles investigation of the adsorption properties of CO and CO2 on Pt-n (n = 1, 2) clusters supported by a gamma-Al2O3 (1 0 0) substrate. In particular, important parameters such as the stability of the Pt clusters, molecular adsorption energies and vibration fr...
An ab initio study of 3-aminopropyltrimethoxysilane molecule on Si(111)-(root 3 x root 3) surface
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First-Principles Study on the MAX Phases Tin+1GaNn (n=1,2, and 3)
Sürücü, Gökhan; Colakoglu, Kemal; Deligoz, Engin; Korozlu, Nurettin (2016-08-01)
We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the structural, mechanical, electronic, and dynamic properties of Tin+1GaNn compounds. In order to examine the stability of these compounds, formation enthalpies, single-crystal elastic constants, and phonon dispersion curves were calculated. We show that all compounds are stable, while alpha-Ti4GaN3 is the most stable. The density of states calculations also demonstrate that all of ...
Citation Formats
A. Erkisi, G. GÖKOĞLU, G. Sürücü, R. Ellialtioglu, and E. K. Yildirim, “First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides,” PHILOSOPHICAL MAGAZINE, pp. 2040–2058, 2016, Accessed: 00, 2021. [Online]. Available: