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| 1 | Structural and mechanical stability of rare-earth diborides显示文摘Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2 , where X=Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the hexagonal AlB2 , ReB2 , and orthorhombic OsB2 -type structures. The lattice parameters, bulk modulus, bond distances, second order elastic constants, and related polycrystalline elastic moduli (e.g., shear modulus, Young's modulus, Poisson's ratio, Debye temperature, sound velocities) were calculated. Our results indicate that these compounds are mechanically stable in the considered structures, and according to 'Chen's method', the predicted Vickers hardness shows that they are hard materials in AlB2 - and OsB2 -type structures. | Haci Ozisik Engin Deligoz Kemal Colakoglu Gokhan Surucu | 2013 | Chinese Physics B2013，22，4： | 4 |
| 2 | The stabilities, electronic structures and elastic properties of Rb-As systems显示文摘The structural, electronic and elastic properties of Rb–As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3 As in Na3As, Cu3 P and Li3Bi structures, and Rb5 As4 in the A5B4 structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan’s equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young’s modulus, the shear modulus, Poisson’s ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated. | Havva Bogaz Ozisik Kemal Colakoglu Engin Deligoz Haci Ozisik | 2012 | Chinese Physics B2012，21，4： | 0 |
| 3 | Ab Initio Study on Hypothetical Silver Nitride显示文摘我们基于保存标准的假潜力和密度执行 ab initio 计算调查的功能的理论结构,是 4d 转变金属组的一个成员并且还没被综合的为银氮化物(AgN ) 的橡皮,和 thermodynamical 性质化合物。获得的结果与另外的可得到的理论数据相比,并且协议通常是,相当好。我们也为一样的混合物介绍机械的一些和 thermodynamical 性质的压力依赖者行为。 | DELIGOZ Enginl COLAKOGLU Kemal CIFTCI Yasemin Oztekin | 2008 | Chinese Physics Letters2008，25，6： | 0 |
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