ELECTRONIC STRUCTURE OF THE PEROVSKITE OXIDES SrCrO3 AND PbCrO3

1992 ◽  
Vol 06 (02) ◽  
pp. 103-112 ◽  
Author(s):  
S. MATHI JAYA ◽  
R. JAGADISH ◽  
R.S. RAO ◽  
R. ASOKAMANI
Keyword(s):  
Electronic Structure ◽  
Good Description ◽  
Perovskite Oxides ◽  
Orbital Method ◽  
Atomic Sphere ◽  
Calculated Magnetic Moment ◽  
Sphere Approximation ◽  
Quantitative Results ◽  
Structure Calculations ◽  
Good Agreement

The electronic structure calculations of the perovskite oxides SrCrO 3 and PbCrO 3 performed both in the paramagnetic and antiferromagnetic phases are reported here. The calculations were carried out using the Linear Muffin Tin Orbital method within the Atomic Sphere Approximation. The quantitative results obtained are found to give a good description of the electronic states of SrCrO 3 and are in agreement with the Goodenough’s qualitative chemical picture. However, it is not able to predict the semiconducting gap in PbCrO 3 which is an antiferromagnetic semiconductor. But the value of the theoretically calculated magnetic moment at the Cr site in PbCrO 3 is found to be in good agreement with the experimentally observed value. The calculations show strong hybridisation between the Cr -3d and O -2p orbitals and the density of states at the Fermi energy has major contributions from these hybridised orbitals.

La3Ni4Al2: a new layered aluminide

2019 ◽  
Vol 234 (9) ◽  
pp. 581-586
Author(s):  
Nazar Zaremba ◽  
Yurij Schepilov ◽  
Galyna Nychyporuk ◽  
Viktor Hlukhyy ◽  
Volodymyr Pavlyuk
Keyword(s):  
Crystal Structure ◽  
Tight Binding ◽  
Orbital Method ◽  
Single Crystal Diffraction ◽  
Coordination Polyhedra ◽  
Atomic Sphere ◽  
X Ray ◽  
Square Prism ◽  
Sphere Approximation ◽  
Structure Calculations

Abstract The new ternary compound La3Ni4Al2 has been synthesized and the crystal structure has been studied by X-ray single crystal diffraction. La3Ni4Al2 is the first aluminide, crystallizing in the La3Ni4Ga2-type. The crystal structure of La3Ni4Al2 consists of La-layers and hetero-atomic Ni/Al layers, sequentially alternating along the a axis (pseudo-hexagonal c axis). According to electronic structure calculations using the tight-binding linear muffin-tin orbital method in the atomic-sphere approximation (TB-LMTO-ASA), strong Al–Ni interactions have been established. The coordination polyhedra for the Al atoms are cuboctahedra, whereas the bicapped square prism and bicapped square antiprism are typical for nickel atoms. The lanthanum atoms are enclosed in pseudo Frank–Kasper polyhedra.

Electronic Structure of Epitaxial Silicon Interfaces

1990 ◽  
Vol 193 ◽  
Author(s):  
Hideaki Fujitani ◽  
Setsuro Asano
Keyword(s):  
Electronic Structure ◽  
Schottky Barrier ◽  
Barrier Height ◽  
Atomic Structure ◽  
Schottky Barrier Height ◽  
Orbital Method ◽  
Epitaxial Silicon ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation

ABSTRACTUsing the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA), we studied the electronic structure of the Si(111) interface for four different materials: CaF2, NiSi2, CoSi2, and YSi2. We examined how the interface states and Schottky barrier height depend on the interface atomic structure.

scholarly journals Study of Electronic and Magnetic Properties of CuPd, CuPt, Cu3Pd and Cu3Pt: Tight Binding Linear Muffin-Tin Orbitals Approach

2015 ◽  
Vol 19 (1) ◽  
pp. 137-144 ◽  
Author(s):  
Shiva Dahal ◽  
Gyanu Kafle ◽  
Gopi Chandra Kaphle ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Tight Binding ◽  
Atomic Sphere ◽  
Band Structure Calculations ◽  
Ordered Alloys ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Structure Calculations ◽  
Magnetic Nature

Electronic structure of ordered alloys CuPd, CuPt, Cu3Pd and Cu3Pt have been studied using Tight Binding Linear Muffin-Tin Orbitals Atomic Sphere Approximation (TB-LMTO-ASA). For the electronic properties, we have performed band structure calculations. Our findings show that all the systems considered are metallic in nature. To know the contribution of the orbitals in the bands, the system is analyzed via fat bands which reveal most of the contributions on valence band for CuPd, CuPt, Cu3Pd and Cu3Pt is from d-orbital and on conduction band is from s and p-orbitals. We have also checked the magnetic properties of the alloys. The density of states for spin up and spin down electrons have found to be same in each and every steps, showing non-magnetic nature of CuPd, CuPt, Cu3Pd and Cu3Pt.Journal of Institute of Science and Technology, 2014, 19(1): 137-144

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