First-principles study of structural, elastic, electronic, and thermal properties of LaAlO3 perovskite

Investigation of LaAlO3 pervoskite compound for optoelectronic and thermoelectric devices under pressure

“…The Calculated results of LaAlO 3 electronic band structure are comparable with the experimental result of Feng et al [20]. The estimated band gaps are in good agreement by previous, theoretical outcomes [21][22][23][24][25]. Lee et al stated that if bond length and power of covalent bond increases then bonding energy decreases hence it has smaller band gap [26].…”

Atomic-scale structure and electronic property of the LaAlO3/TiO2 interface

“…The optimum lattice constant of the LAO bulk is calculated to be 3.799 Å, 100.2% of the experimental value, and those of the TiO 2 bulk are a = 3.835 Å and c = 9.633 Å, 101.3% of the experimental values. In addition, the calculated values agree well with other reported theoretical results, for example, a = 3.809 Å and c = 9.604 Å by Iacomino et al 45 The energy band gap of bulk LAO is calculated to be 3.6 eV, which is much smaller than the experimental value of 5.6 48 The deviation from the experimental value can be attributed to the well-known drawback of DFT that tends to underestimate band gap. Overall features of the band structure ͓Fig.…”

“…6͑a͔͒, however, agree well with previous calculation showing that valence band ͑VB͒ maximum is located at R and conduction band ͑CB͒ minimum is at ⌫. 48 In addition, the band structure shows the typical characters of ABO 3 perovskite oxides: a flat CB minimum from X to ⌫ and a nearly flat VB maximum between R and M. From the density of states ͑DOS͒ given in Fig. 7͑a͒, we find that the VB is composed of O and Al p states and the CB originates mainly from the d states of La and hybridized bonding states containing p orbitals of O and d orbitals of La.…”

Density functional study of the phase diagram and thermodynamic properties of Zr

“…The quasi-harmonic Debye approximation is a convenient method to consider the thermal effect [21,22]. Within quasi-harmonic Debye approximation, the thermal properties of many materials were investigated successfully [23][24][25].…”