Implementation of non-collinear spin-constrained DFT calculations in SIESTA with a fully relativistic Hamiltonian
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چکیده
منابع مشابه
Non-collinear relativistic DFT calculations for small molecules
During the last 15 years a lot of effort has been invested in the experimental investigation of the chemical behaviour of superheavy elements. One was able to show that the general feature of the elements 104 to 108 is to follow the trend of the continuation of the Periodic Table [1]. Details of the experimental methods and results can be found in the recent review by Schädel [2]. These element...
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Relativistic particle subjected to a general four-force is considered as a nonholonomic system. The nonholonomic constraint in fourdimensional space–time represents the relativistic invariance by the equation for four-velocity ulu + c = 0, where c is the speed of light in vacuum. In the general case, four-forces are non-potential, and the relativistic particle is a non-Hamiltonian system in fou...
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c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
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For accurate calculations of the electronic structures of the heaviest elements and their compounds, where relativistic effects are of paramount importance, the usage of fully relativistic quantum chemical methods within 4component approximation is highly desirable. Such a usage encountered until recently difficulties for many electron systems with respect to the treatment of the electron corre...
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Most ferromagnetic and antiferromagnetic substances show a simple collinear arrangement of the local spins. Under certain circumstances, however, the spin configuration is non-collinear. Scanning tunneling microscopy with its potential atomic resolution is an ideal tool for investigating these complex spin structures. Non-collinearity can be due to topological frustration of the exchange intera...
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ژورنال
عنوان ژورنال: Journal of Physics: Materials
سال: 2018
ISSN: 2515-7639
DOI: 10.1088/2515-7639/aae7db