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• W2325360030 abstract "The structural, mechanical, and electronic properties of ${text{MnB}}_{2}$, ${text{TcB}}_{2}$, and ${text{ReB}}_{2}$ have been studied by performing first-principles calculations at the level plane-wave basis pseudopotential formalism in both aluminum diboride- and rhenium diboride-type structures. The results of local density approximation and generalized gradient approximation indicated that all three of hexagonal structures within rhenium diboride-type are energetically favorable than those of aluminum diboride-type, they are mechanically stable and also hard materials. In addition to electronic properties of highly directional covalent bonds, optimal filling of bonding states, mechanical properties, and also the Debye temperature of the structures support that the rhenium diboride-type hexagonal phase of ${text{MnB}}_{2}$ is harder than the others. Interestingly, instead of other five structures, only ${text{MnB}}_{2}$ within aluminum diboride-type hexagonal structure has a finite magnetic moment at the equilibrium geometry." @default.
• W2325360030 created "2016-06-24" @default.
• W2325360030 creator A5010356698 @default.
• W2325360030 creator A5036672457 @default.
• W2325360030 date "2009-10-06" @default.
• W2325360030 modified "2023-10-18" @default.
• W2325360030 title "First-principles calculations of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>MnB</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>TcB</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>, and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><…" @default.
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• W2325360030 doi "https://doi.org/10.1103/physrevb.80.134107" @default.
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