Elastic properties of superconducting MAX phases from first-principles calculations

Superconducting properties of MgB2 from first principles.

Solid MgB(2) has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first nontrivial application of a novel density-functional-type theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, we obtain the transition temperature, the gaps, ...

Stability trends of MAX phases from first principles

Study 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...

Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

Juhyuk Moon, Seyoon Yoon, Renata M. Wentzcovitch, Simon M. Clark, and Paulo J.M. Monteiro Department of Civil and Environmental Engineering, University of California, Berkeley, California 94720 Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 20015 De...

First principles calculationsof elastic properties of metalsMichael