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We study the influence of coordination number and bond length on the phase stability and orbital occupation in Ti using density functional theory. In particular, Ti under a wide range of conditions (equilibrium state, hydrostatic pressure, anisotropic strain, and phase transformations) is systematically investigated allowing us to derive generic energetic and electronic trends. Our analysis of the...
The Editor's Choice article by Huang et al. (pp. 1907–1924) studies the fundamental bonding mechanisms governing phase stabilities and energetics in titanium. A well‐established tool to analyze and explain chemical trends is the decomposition of the complex bonding in a solid into contributions due to the various atomic orbitals involved. While this approach works well to derive chemical trends, e...
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