Add to ORKGtwometallic orthorhombic structures (Pmm2 and Pmma) with themaximal stable bonds (C–C+ B–N) are energeticallymore favorable than earlier proposed structures. Further first principles calculations suggest that the predicted five structures possess simultaneously superhard and superconducting properties. The five structures are with the similar calculated hardness (56–58 GPa), but show distinct difference in superconducting critical temperature, ranging from 2 to 53 K (with the Coulomb parameter µ ∗ of 0.13). © 2011 Elsevier Ltd. All rights reserved. 1
Abstract: The trio of ruthenate compounds, doped Sr2YRuO6, GdSr2Cu2RuO8, and Gd2-zCezSr2Cu2RuO10 all...
Tetragonal Mo5PB2, a recently discovered superconductor, is an extension of transition metal binarie...
We perform first-principles calculations to study the structural, mechanical, thermal, electronic, a...
With the increasing demand for specific applications in high pressure and electronic devices, the se...
A thermodynamically stable I4\u305 m2 phase of superhard BC5 was predicted from exhaustive structura...
[[abstract]]Relative stabilities and bulk moduli of monatomic structures with coordination numbers 4...
A series of metal-boride compounds have been studied using density functional theory with the goal o...
Hard and superhard materials are essential for a myriad of scientific, biomedical, and industrial ap...
On the basis of the first-principles techniques, we perform the structure prediction for MoB<sub>2</...
We present three systematic approaches to use of Density Functional Theory(DFT) for interpretation a...
Materials with superhard and conductive properties are valuable and have great potential application...
This is the final version. Available from AIP Publishing via the DOI in this recordData availability...
A suite of density functional theory (DFT) approaches that provide accurate and reliable superconduc...
We explored the phase stability of ternary pentahydride CaCH5 based on the first principles evolutio...
Inspired by the synthesis of XB3C3 (X = Sr, La) compounds in the bipartite sodalite clathrate struct...
Abstract: The trio of ruthenate compounds, doped Sr2YRuO6, GdSr2Cu2RuO8, and Gd2-zCezSr2Cu2RuO10 all...
Tetragonal Mo5PB2, a recently discovered superconductor, is an extension of transition metal binarie...
We perform first-principles calculations to study the structural, mechanical, thermal, electronic, a...
With the increasing demand for specific applications in high pressure and electronic devices, the se...
A thermodynamically stable I4\u305 m2 phase of superhard BC5 was predicted from exhaustive structura...
[[abstract]]Relative stabilities and bulk moduli of monatomic structures with coordination numbers 4...
A series of metal-boride compounds have been studied using density functional theory with the goal o...
Hard and superhard materials are essential for a myriad of scientific, biomedical, and industrial ap...
On the basis of the first-principles techniques, we perform the structure prediction for MoB<sub>2</...
We present three systematic approaches to use of Density Functional Theory(DFT) for interpretation a...
Materials with superhard and conductive properties are valuable and have great potential application...
This is the final version. Available from AIP Publishing via the DOI in this recordData availability...
A suite of density functional theory (DFT) approaches that provide accurate and reliable superconduc...
We explored the phase stability of ternary pentahydride CaCH5 based on the first principles evolutio...
Inspired by the synthesis of XB3C3 (X = Sr, La) compounds in the bipartite sodalite clathrate struct...
Abstract: The trio of ruthenate compounds, doped Sr2YRuO6, GdSr2Cu2RuO8, and Gd2-zCezSr2Cu2RuO10 all...
Tetragonal Mo5PB2, a recently discovered superconductor, is an extension of transition metal binarie...
We perform first-principles calculations to study the structural, mechanical, thermal, electronic, a...