First-Principle Electronic Structure Calculations For Iron-Based Superconductors: An LSDA+UStudy

2008 ◽  
Vol 77 (Suppl.C) ◽  
pp. 153-154 ◽  
Author(s):  
Hiroki Nakamura ◽  
Nobuhiko Hayashi ◽  
Noriyuki Nakai ◽  
Masahiko Machida
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
Iron Based Superconductors ◽  
Iron Based ◽  
Structure Calculations

High-pressure studies of MgTe using first-principle electronic-structure calculations

1999 ◽  
Vol 60 (17) ◽  
pp. 11846-11847 ◽  
Author(s):  
Chhanda Basu Chaudhuri ◽  
G. Pari ◽  
Abhijit Mookerjee ◽  
A. K. Bhattacharyya
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
High Pressure Studies ◽  
Structure Calculations

MODELING FERROMAGNETISM IN DILUTE MAGNETIC SEMICONDUCTORS: INSIGHTS FROM MICROSCOPIC CALCULATIONS

2008 ◽  
Vol 22 (01n02) ◽  
pp. 57-62
Author(s):  
PRIYA MAHADEVAN
Keyword(s):  
Electronic Structure ◽  
Magnetic Semiconductors ◽  
Dilute Magnetic Semiconductors ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
Structure Calculations

We use first principle electronic structure calculations to construct realistic models for magnetism in the context of dilute magnetic semiconductors. The predictions of the model are verified by recent experiments (see Nature 442, 436 (2006)).

First-Principle Studies of Permanent-Magnet Materials

1999 ◽  
Vol 577 ◽  
Author(s):  
S.S. Jaswal ◽  
R.F. Sabiryanov
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
Rare Earth Compounds ◽  
Spin Polarized ◽  
Self Consistent ◽  
Hard Magnet ◽  
Permanent Magnet Materials ◽  
Structure Calculations ◽  
Curie Temperatures

ABSTRACTFirst-principle electronic structure studies complement experimental research on hard-magnet materials. Since the discovery of Nd 2Fel4B in 1984, the research in this area has been concentrated on T(Fe,Co)-rich rare-earth compounds such as RT12 and R2T17 and exchange coupled hard/soft phases. Self-consistent spin-polarized electronic structure calculations are carried out for the sequence YFc2→ YFe3→Y2Fe17→YFe12 to study the variation of the magnetization and Curie temperature as a function of the Fe concentration. Calculations are performed for R2T17 systems which show significant improvements in their Curie temperatures with interstitial and substitutional modifications. The calculated results are compared with the available experimental data. Computer simulations are carried out for FePt/Fe and SmCo5/Co1−x -Fex, hard/soft multilayers.

First principle studies on the atmospheric oxidation of HFC-C1436 initiated by the OH radical

2020 ◽  
Vol 44 (5) ◽  
pp. 2070-2082
Author(s):  
R. Bhuvaneswari ◽  
K. Senthilkumar
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Atmospheric Oxidation ◽  
Oh Radical ◽  
First Principle ◽  
Structure Calculations

Study on the reactivity of HFC-C1436 with OH radical using electronic structure calculations.

scholarly journals Spiky density of states in large complex Al–Mn phases

2009 ◽  
Vol 224 (1-2) ◽  
Author(s):  
Guy Trambly de Laissardiere
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
Crystalline Complex ◽  
Large Complex ◽  
Structure Calculations

AbstractFirst-principle electronic structure calculations have been performed in crystalline complex phases

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>

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