Electronic structure calculations on alloys using the polymorphous coherent-potential approximation

2004 ◽  
Vol 70 (6) ◽  
Author(s):  
S. Pella ◽  
J. S. Faulkner ◽  
G. Malcolm Stocks ◽  
Balazs Ujfalussy
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Coherent Potential Approximation ◽  
Potential Approximation ◽  
Structure Calculations

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.

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

scholarly journals Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems

2021 ◽  
Vol 154 (11) ◽  
pp. 114105
Author(s):  
Max Rossmannek ◽  
Panagiotis Kl. Barkoutsos ◽  
Pauline J. Ollitrault ◽  
Ivano Tavernelli
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Scaling Up ◽  
Molecular Systems ◽  
Structure Calculations

scholarly journals Scaling up electronic structure calculations on quantum computers: The frozen natural orbital based method of increments

2021 ◽  
Vol 155 (3) ◽  
pp. 034110
Author(s):  
Prakash Verma ◽  
Lee Huntington ◽  
Marc P. Coons ◽  
Yukio Kawashima ◽  
Takeshi Yamazaki ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Scaling Up ◽  
Quantum Computers ◽  
Natural Orbital ◽  
Structure Calculations
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