Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26-52 K superconducting materials from first principles

I.R. Shein; A.L. Ivanovskii

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Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26-52 K superconducting materials from first principles

机译：作为第一原理的新型26-52 K超导材料的基础氧原子季铵盐LaOFeAs和LaOFeP的弹性性质

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The full-potential linearized augmented plane wave method with a generalized gradient approximation for the exchange-correlation potential has been applied to predict the elastic properties of quaternary oxypnictides LaOFePn (Pn = As and P) as the basic phases for the newly discovered 26-52 K superconductors. The optimized lattice parameters, independent elastic constants (C_(ij)), bulk moduli, compressibility and shear moduli are evaluated and discussed. Numerical estimates of the elastic parameters of the polycrystalline LaOFePn ceramics are performed for the first time.

机译：已应用具有广义梯度近似法的交换相关电位的全电位线性化增强平面波方法来预测作为新发现的26-52基本相的四氧化氧LaOFePn（Pn = As和P）的弹性K超导体。评估并讨论了优化的晶格参数，独立的弹性常数（C_（ij）），体积模量，可压缩性和剪切模量。首次对LaOFePn多晶陶瓷的弹性参数进行了数值估算。

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《Scripta materialia》 |2008年第10期|共4页
作者
I.R. Shein; A.L. Ivanovskii;
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正文语种 eng
中图分类金属学与热处理;
关键词
Quaternary oxypnictides LaOFePn; Elastic behavior; Linear-augmented plane wave method (FLAPW);

机译：季铵盐LaOFePn弹性行为线性增强平面波法（FLAPW）;

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1. Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26-52 K superconducting materials from first principles [J] . I.R. Shein, A.L. Ivanovskii Scripta materialia . 2008,第10期

机译：作为第一原理的新型26-52 K超导材料的基础氧原子季铵盐LaOFeAs和LaOFeP的弹性性质
2. Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH3 via first-principles calculations [J] . Wei Yong-Kai, Ge Ni-Na, Ji Guang-Fu, Journal of Applied Physics . 2013,第11期

机译：通过第一性原理计算得出AlH3立方金属相的弹性，超导和热力学性质
3. Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH_3 via first-principles calculations [J] . Yong-Kai Wei, Ni-Na Ge, Guang-Fu Ji, Journal of Applied Physics . 2013,第11期

机译：通过第一性原理计算AlH_3立方金属相的弹性，超导和热力学性质
4. Electronic phase diagram of the titanium oxypnictide superconductor BaTi_2(Sb_(1-x)Bi_x)_2O [C] . Wataru Ishii, Takeshi Yajima, Zenji Hiroi International Conference on Low Temperature Physics . 2017

机译：氧化钛的电子相图超导体BATI_2（SB_（1-x）BI_X）_2O
5. Mechanical and superconducting properties of materials from first principles. [D] . Roundy, David Joel. 2001

机译：材料的机械和超导特性源自第一原理。
6. Elastic properties of superconductors and materials with weakly correlated spins [O] . Christian Binek -1

机译：具有弱相关自旋的超导体和材料的弹性特性
7. Elastic properties and chemical bonding in ternary arsenide SrFe2As2 and quaternary oxyarsenide LaFeAsO - basic phases for new 38-55K superconductors [O] . Shein, I. R., Ivanovskii, A. L. 2008

机译：三元砷化物srFe2as2和砷化物的弹性和化学键合季铵氧化物LaFeasO - 新型38-55K超导体的基本相

Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26-52 K superconducting materials from first principles

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