Electronic structures, phase stability and hardness of technetium boride: First-principles calculation

Volume: 405, Issue: 22, Pages: 4659 - 4663
Published: Nov 1, 2010
Abstract
Chemical bonding, elastic behavior, phase stability and hardness of TcB have been systematically studied with first-principles calculation. Results indicate that chemical bonding of TcB contains covalent, ionic and metallic components. Phase stability of TcB can be understood in terms of band filling, and hexagonal wurtzite structure is indicated to be more stable than others. Studies of hardness, elastic behavior and anti-compressibility...
Paper Details
Title
Electronic structures, phase stability and hardness of technetium boride: First-principles calculation
Published Date
Nov 1, 2010
Volume
405
Issue
22
Pages
4659 - 4663
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