scholarly journals Quantum mechanical modelling of phosphorus qubits in silicene under constrained magnetization

RSC Advances ◽  
2021 ◽  
Vol 11 (54) ◽  
pp. 33890-33894
Author(s):  
Anton A. Gnidenko ◽  
Andrey N. Chibisov ◽  
Mary A. Chibisova ◽  
Anastasiia V. Prokhorenko
Keyword(s):  
Total Energy ◽  
Charge Distribution ◽  
Magnetic Moment ◽  
Dft Calculation ◽  
Local Magnetic Moment ◽  
Quantum Mechanical ◽  
Distribution Change ◽  
Mechanical Modelling ◽  
Dependent Behaviour

The dependent behaviour of a pair of phosphorus atoms in silicene was shown by a DFT calculation with constrained magnetization. The total energy and charge distribution change with the rotation of the local magnetic moment of the P atoms.

scholarly journals AB INITIO CALCULATION OF ADSORPTION POSITION EFFECT ON MAGNETIZATION REDISTRIBUTION IN P-DOPED SILICENE

2021 ◽  
Author(s):  
Aleksandr Prokhorenko ◽  
Yuri Gnidenko ◽  
Yuri Chibisov ◽  
Yuri Chibisova
Keyword(s):  
Binding Energy ◽  
Magnetic Moment ◽  
Diffusion Barrier ◽  
Phosphorus Atom ◽  
Ab Initio Calculation ◽  
Position Effect ◽  
Local Magnetic Moment ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Phosphorus Diffusion

The behavior (substitution and adsorption) of a phosphorus atom on the surface of silicene is studied using quantum mechanical calculations. The most favorable positions, binding energy and activation of the phosphorus diffusion barrier have been established. The change in the local magnetic moment of the phosphorus atom is described depending on its position and the position of the surrounding silicon elements.

The Electron Density and the Lattice Energy of Crystals

1997 ◽  
Author(s):  
Philip Coppens
Keyword(s):  
Kinetic Energy ◽  
Total Energy ◽  
Mechanical System ◽  
Charge Distribution ◽  
Electron Density ◽  
Electron Correlation ◽  
Lattice Energy ◽  
Quantum Mechanical ◽  
Electron Repulsion ◽  
Electron Attraction

The total energy of a quantum-mechanical system can be written as the sum of its kinetic energy T, Coulombic energy ECoui and exchange and electron correlation contributions Ex and Ecorr, respectively: . . . E=T+Ecoui+Ex+Ecorr (9.1) . . . The only term in this expression that can be derived directly from the charge distribution is the Coulombic energy. It consists of nucleus–nucleus repulsion, nucleus–electron attraction, and electron–electron repulsion terms.

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

scholarly journals Magnetic reversal dynamics of a quantum system on a picosecond timescale

2015 ◽  
Vol 6 ◽  
pp. 1946-1956 ◽  
Author(s):  
Nikolay V Klenov ◽  
Alexey V Kuznetsov ◽  
Igor I Soloviev ◽  
Sergey V Bakurskiy ◽  
Olga V Tikhonova
Keyword(s):  
Magnetic Moment ◽  
Magnetization Reversal ◽  
Quantum Mechanical ◽  
Magnetic Reversal ◽  
Level System ◽  
Macroscopic Theory ◽  
Atomic Systems ◽  
Quantum Mechanical Description ◽  
Classical Behavior ◽  
Flux Qubit

We present our approach for a consistent, fully quantum mechanical description of the magnetization reversal process in natural and artificial atomic systems by means of short magnetic pulses. In terms of the simplest model of a two-level system with a magnetic moment, we analyze the possibility of a fast magnetization reversal on the picosecond timescale induced by oscillating or short unipolar magnetic pulses. We demonstrate the possibility of selective magnetization reversal of a superconducting flux qubit using a single flux quantum-based pulse and suggest a promising, rapid Λ-scheme for resonant implementation of this process. In addition, the magnetization reversal treatment is fulfilled within the framework of the macroscopic theory of the magnetic moment, which allows for the comparison and explanation of the quantum and classical behavior.

scholarly journals Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1732 ◽  
Author(s):  
Martin Friák ◽  
Anton Slávik ◽  
Ivana Miháliková ◽  
David Holec ◽  
Monika Všianská ◽  
...  
Keyword(s):  
Ab Initio ◽  
Magnetic Moment ◽  
Energy Surface ◽  
Magnetic Moments ◽  
Local Magnetic Moment ◽  
Spin Configuration ◽  
Spin Effects ◽  
Order Of Magnitude ◽  
Huge Impact ◽  
Insight Into

The intermetallic compound Fe 2 AlTi (alternatively Fe 2 TiAl) is an important phase in the ternary Fe-Al-Ti phase diagram. Previous theoretical studies showed a large discrepancy of approximately an order of magnitude between the ab initio computed magnetic moments and the experimentally measured ones. To unravel the source of this discrepancy, we analyze how various mechanisms present in realistic materials such as residual strain effects or deviations from stoichiometry affect magnetism. Since in spin-unconstrained calculations the system always evolves to the spin configuration which represents a local or global minimum in the total energy surface, finite temperature spin effects are not well described. We therefore turn the investigation around and use constrained spin calculations, fixing the global magnetic moment. This approach provides direct insight into local and global energy minima (reflecting metastable and stable spin phases) as well as the curvature of the energy surface, which correlates with the magnetic entropy and thus the magnetic configuration space accessible at finite temperatures. Based on this approach, we show that deviations from stoichiometry have a huge impact on the local magnetic moment and can explain the experimentally observed low magnetic moments.

scholarly journals Experimental and theoretical study of Aspartic acid

2019 ◽  
Keyword(s):  
Aspartic Acid ◽  
Single Molecule ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Quantum Mechanical ◽  
Experimental Ir ◽  
Vibrational Bands ◽  
Computational Research ◽  
Ir And Raman ◽  
Dielectric Environment

The aim of this research is to detect zwittterionic structure of the aspartic acid and confirm the experimental spectra with quantum chemical calculations. The experimental IR and Raman spectra of aspartic acid powder show no vibrational bands of OH and NH stretching in expected spectral region. We assume that zwitterionic structure of aspartic acid is responsible for lowering the frequencies of these vibrations. An extensive experimental and computational research supports this assumption. Our DFT calculation strongly suggests the need for the dielectric environment in order to stabilize the zwitterionic structure of a single molecule. The network of intermolecular hydrogen bonding between aspartic acid molecules provides this dielectric environment. The DFT quantum mechanical calculations corroborate this assumption by optimizing a four-member group of molecules, which also gives an explanation of broad IR spectrum lines.

scholarly journals Stability and local magnetic moment of bilayer graphene by intercalation: first principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19732-19738 ◽  
Author(s):  
Jinsen Han ◽  
Dongdong Kang ◽  
Jiayu Dai
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Local Magnetic Moment ◽  
Bilayer Graphene ◽  
Intercalation Compounds ◽  
First Principles Study ◽  
Magnetic Elements

The migration and magnetic properties of the bilayer graphene with intercalation compounds (BGICs) with magnetic elements are theoretically investigated based on first principles study.

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