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Permittivity from first principles
Published 2023-09-01“…While this approach is necessary for practical work, it must be recognized that it bypasses the question of whether it is possible to predict permittivity values from first principles and thus get a deeper grasp of the physics involved in bridging the microscopic system and its macroscopic properties. …”
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First-Principles Simulation—Nano-Theory
Published 2021-07-01“…First-principles (or ab initio) simulation is one of the most significant theoretical approaches to study and model systems at the atomistic level [...]…”
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First-principles studies on the superconductivity of aluminene
Published 2018“…Group III mono-elemental two-dimensional (2D) materials have been an active area of research since the experimental demonstration of monolayer boron. Using first-principles calculations, we predict a new type of buckled monolayer aluminum (aluminene) which exhibits metallic characteristics. …”
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First-Principles Calculations of Minerals and Related Materials
Published 2022-09-01Get full text
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Boron Fullerenes: A First-Principles Study
Published 2007-01-01“…<p>Abstract</p><p>A family of unusually stable boron cages was identified and examined using first-principles local-density functional method. The structure of the fullerenes is similar to that of the B<sub>12</sub>icosahedron and consists of six crossing double-rings. …”
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Progress in First-Principles Studies of MoS2
Published 2023-01-01“…This work reviews the research progress of first-principles calculations in MoS2 in recent years, mainly summarizing the progress of first-principles calculations in two aspects: applying strain and doping MoS2.…”
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First-Principle and Atomistic Modelling in Materials Science
Published 2021-03-01Get full text
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