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Si-substitutional defects on the .alfa.-Sn/Si(111)-(.sqrt. 3 x. sqrt. 3) surface
We use a first-principle DFT local-orbital method and analyze Si-defects on a large Sn/Si(111) surface unit-cell, corresponding to a defect concentration as low as 3.7%......
BM - Fyzika pevných látek a magnetismus
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Magnetism and magnetic anisotropy in UGa2
We investigate whether first-principles calculations with an improved. The correlations are treated within a static mean-field approximation DFT+U combining the density functional theory (DFT) with an onsite Hubbar...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2020 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Structure and stability of semiconductor tip apexes for atomic force microscopy
Here we present a detailed and systematic study of the most common structures that can be expected at the apex of the Si tips used in experiments.
BM - Fyzika pevných látek a magnetismus
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT
a first-principles approach for molecular junctions that extends the DFT+Σ method, an approximate scheme based on self-energy corrections. The DFT+Σtot method presented here acts on junction states and introduces ...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates
The strategy for an application of the first-principles calculations on crystalline systems to predict the 11B solid-state NMR powder-patterns is described, and its efficacy is demonstrated for two novel lithium-containing fluorooxb...
CD - Makromolekulární chemie
- 2016 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Enhanced magnetic response and metallicity in AB stacked bilayer graphene via Cr-doping
First-principles study for the electronic and magnetic properties of Cr atom doping in lower layer of AB bernal stacked bilayer graphene (BLG) is presented....
BE - Teoretická fyzika
- 2015 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Educational Tool for the Demonstration of Dft Principles Based on Scan Methodologies
In the paper, the principles of Scan Educational Tool are presented. First, the motivation for this activity is briefly mentioned. Then, the structure of software package together with the principles of communicating and co...
JC - Počítačový hardware a software
- 2005 •
- D
Rok uplatnění
D - Stať ve sborníku
First-principles study of the structural properties and magnetism of R2CoIn8 (R=Y, Pr, Nd, and Dy) intermetallic compounds
compounds is calculated from first principles based on the density functional theory (DFT). The Kohn-Sham single-particle equations of the DFT are solved using two independent computational methods, namely APW + I...
BM - Fyzika pevných látek a magnetismus
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Comparative study of Fe doped ZnO based diluted and condensed magnetic semiconductors in wurtzite and zinc-blende structures by first-principles calculations
Magnetic semiconductors with simultaneous semiconducting and magnetic characteristics are significant for applications in next generation spintronic devices......
BE - Teoretická fyzika
- 2016 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Surface resonance on the NiFe(001) alloy surface
First-principles DFT calculations are used to investigate the geometry and electronic structure of a NiFe (001) invar surface, in particular a surface resonance at (0.1-1.0) eV below the Fermi level......
BM - Fyzika pevných látek a magnetismus
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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