First-principles calculations of equilibrium ground-state properties of Au and Ag
نویسندگان
چکیده
منابع مشابه
First-principles study of ground-state properties of U2Mo.
By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo. Our results reveal that the previously synthesized I4/mmm structure of U2Mo is a metastable phase and unstable, neither thermodynamically nor vibrationally at the ground state. In com...
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The classic metallurgical systems—noble-metal alloys—that have formed the benchmark for various alloy theories are revisited. First-principles fully relaxed general-potential linearized augmented plane-wave ~LAPW! total energies of a few ordered structures are used as input to a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties, and bond lengths in...
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in this thesis, at first we investigate the bounded inverse theorem on fuzzy normed linear spaces and study the set of all compact operators on these spaces. then we introduce the notions of fuzzy boundedness and investigate a new norm operators and the relationship between continuity and boundedness. and, we show that the space of all fuzzy bounded operators is complete. finally, we define...
15 صفحه اولarchitecture and engineering of nanoscale sculptured thin films and determination of their properties
چکیده ندارد.
15 صفحه اولStudy of elastic and piezoelectric properties of two-dimensional hexagonal III-V binary compounds: First-principles calculations
In this work, using plane wave method in the framework of density-functional theory, we calculated clamped-ion and relaxed-ion elasticity, stress and strain piezoelectric independent coefficients for seven stable combinations of honeycomb monolayers XY (X:B,Al,Ga,In ; Y:N,P,As,Sb). The coefficients calculations by two methods of density functional perturbation theory (DFPT) and finite differenc...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1989
ISSN: 0163-1829
DOI: 10.1103/physrevb.40.1565