Electronic Structure of Nonstoichiometric LaMnO3-x Calculated in the Coherent Potential Approximation

2014 ◽  
Vol 215 ◽  
pp. 46-51
Author(s):  
Mikhail A. Korotin ◽  
Nikolay A. Skorikov ◽  
Vladimir I. Anisimov
Keyword(s):  
Electronic Structure ◽  
Oxygen Deficiency ◽  
Electronic Structure Calculations ◽  
Coherent Potential Approximation ◽  
Strongly Correlated ◽  
Potential Approximation ◽  
Strongly Correlated Materials ◽  
Structure Calculations

A method for electronic structure calculations of strongly correlated materials based on the coherent potential approximation is formulated and implemented. The evolution of the electronic structure of the LaMnO perovskite system in dependence on oxygen deficiency is studied.

Phase Diagrams and Diffuse Neutron Scattering

1989 ◽  
Vol 166 ◽  
Author(s):  
Rene Caudron ◽  
Maurice Sarfati ◽  
Alphonse Finel ◽  
Francine Solal
Keyword(s):  
Electronic Structure ◽  
Phase Diagrams ◽  
Electronic Structure Calculations ◽  
Interatomic Potentials ◽  
Antiphase Boundaries ◽  
Potential Approximation ◽  
Order Energy ◽  
Random Alloy ◽  
Structure Calculations ◽  
Diffuse Neutron

The order or segregation properties of compounds or solid solutions are important ingredients of the phase diagrams. If the order can be described as an atomic distribution on an underlying lattice, and if the interactions can be expressed in terms of pairs and other multiplet potentials between the atomic species, phase diagrams should be deducible from these potentials, along with other properties, such as antiphase boundaries, core structures of the dislocations in ordered compounds&; This approach, i.e. the very existence of the potentials, is legitimated by electronic structure calculations for or alloys of normal [1] and transition metals [2]. The G.P.M. (General perturbation Method) allows indeed to develop the order energy in terms of interatomic potentials, the reference state, namely the random alloy, being calculated within the C.P.A. (Coherent Potential Approximation).

Theoretical Search for p-Type Dopants in Mg2X (X= Si, Ge) Semiconductors for Thermoelectricity

2012 ◽  
Vol 194 ◽  
pp. 266-271 ◽  
Author(s):  
Janusz Toboła ◽  
Piotr Zwolenski ◽  
Stanisław Kaprzyk
Keyword(s):  
Electronic Structure ◽  
Seebeck Coefficient ◽  
Fermi Level ◽  
Density Of States ◽  
Electronic Structure Calculations ◽  
Potential Approximation ◽  
Calculated Density ◽  
Self Consistent ◽  
P Type ◽  
Structure Calculations

Electronic structure calculations of doped Mg2(Si-Ge) semiconductors were performed by the charge self-consistent Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) in order to search for p-type impurities. It was predicted that Li and Na (located on Mg site) as well as B, Ru, Mo and W (located on Si site) are expected to behave as hole donors in Mg2(Si-Ge). Using the calculated density of states in doped Mg2Si in the vicinity of the Fermi level, the linear term of thermopower was also estimated from the simplified Mott's formula. The RT Seebeck coefficient may range from 120μV/K (Li) to almost 300μV/K (Ru) at the 1% content of doped impurities.

EELS Studies of B2-Type Transition Metal Aluminides: Experiment and Theory

1995 ◽  
Vol 408 ◽  
Author(s):  
G. A. Bottonm ◽  
G. Y. Guo ◽  
W. M. Temmerman ◽  
Z. Szotek ◽  
C. J. Humphreys ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Detailed Comparison ◽  
Electronic Structure Calculations ◽  
Intermetallic Alloys ◽  
Potential Approximation ◽  
Structure And Bonding ◽  
Metal Aluminides ◽  
Electron Energy Loss ◽  
Structure Calculations

AbstractThe electronic structure and bonding character of intermetallic alloys are investigated by a combination of electron energy loss spectroscopy (EELS) experiments and ab initio electronic structure calculations. A detailed comparison is made between experimental spectra and calculations. The changes in electronic structure within a transition metal alurninide series and also due to alloying are studied using EELS spectra. The Korringa-Kohn-Rostoker coherent-potential-approximation method and large supercell models are used to investigate changes in composition and the effect of dopants on the electronic structure.

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