Ab initio study of elastic and electronic properties of cubic thorium pnictides ThPn and Th3Pn4 (Pn = P, As, and Sb)

被引：9

作者：

Shein, I. R. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620990, Russia

来源：

SOLID STATE SCIENCES | 2010年 / 12卷 / 12期

关键词：

Cubic thorium pnictides ThPn Th(3)Pn(4); Electronic elastic properties; Chemical bonding; Ab initio calculations; STRUCTURAL PHASE-TRANSITION; HIGH-PRESSURE; SUPERHARD MATERIALS; OPTICAL-PROPERTIES; CRYSTAL-STRUCTURE; BAND-STRUCTURE; STABILITY; 1ST-PRINCIPLE; EQUATION; NITRIDE;

D O I：

10.1016/j.solidstatesciences.2010.09.007

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential was applied for comparative study of elastic and electronic properties of six cubic thorium pnictides ThPn and Th(3)Pn(4) where Pn = P As and Sb Optimized lattice parameters theoretical density independent elastic constants (C-U) bulk moduli (B) shear moduli (G) Young s moduli (Y) and Poisson s ratio (v) were obtained for the first time and analyzed in comparison with available theoretical and experimental data The electronic band structures total and partial densities of states for all ThPn and Th(3)Pn(4) phases were examined systematically Moreover the inter-atomic bonding pictures in thorium pnictides as well as the relative stability of ThPn versus Th(3)Pn(4) phases were discussed (C) 2010 Elsevier Masson SAS All rights reserved

引用

页码：2106 / 2112

页数：7

共 50 条

[1] Structural and electronic properties of AlX (X = P, As, Sb) nanowires: Ab initio study
Srivastava, Anurag
Tyagi, Neha
MATERIALS CHEMISTRY AND PHYSICS, 2012, 137 (01) : 103 - 112
[2] Elastic, optoelectronic, and thermal properties of cubic CSi2N4: an ab initio study
Haddou, A.
Khachai, H.
Khenata, R.
Litimein, F.
Bouhemadou, A.
Murtaza, G.
Alahmed, Z. A.
Bin-Omran, S.
Abbar, B.
JOURNAL OF MATERIALS SCIENCE, 2013, 48 (23) : 8235 - 8243
[3] Metallic properties of Ba2Cu3P4 and BaCu2Pn2 (Pn=As, Sb)
Saparov, Bayrammurad
Sefat, Athena S.
JOURNAL OF SOLID STATE CHEMISTRY, 2012, 191 : 213 - 219
[4] Effect of pressure and Hubbard potential on the electronic and magnetic properties of thorium monopnictides ThPn (Pn = N, P, As, Sb, Bi) in respect of crystal field splitting, charge transfer and spin flipping of magnetic moments
Siddique, Muhammad
Rahman, Amin Ur
Iqbal, Azmat
Azam, Sikander
COMPUTATIONAL CONDENSED MATTER, 2019, 21
[5] Comprehensive study of the physical properties of Ba3Pn2 (Pn=N, P, As, Sb and Bi) through first principles technique
Ullah, Mazhar
Murtaza, G.
Laref, A.
MATERIALS RESEARCH EXPRESS, 2019, 6 (09):
[6] Ab initio comparative study of the structural, elastic and electronic properties of SnAMn3 (A = N, C) antiperovskite cubic compounds
Cherrad, D.
Maouche, D.
Louail, L.
Maamache, M.
SOLID STATE COMMUNICATIONS, 2010, 150 (15-16) : 782 - 787
[7] Ab. Initio Study of the Structural, Elastic, Electronic and Optical Properties of Cu3N
Rahmati, A.
Ghoohestani, M.
Badehian, H.
Baizaee, M.
MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, 2014, 17 (02): : 303 - 310
[8] ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF Si3P4 AND Ge3P4: AN AB INITIO STUDY
Khan, Gobinda Gopal
Clark, S. J.
Bandyopadhyay, N. R.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2010, 24 (28): : 5487 - 5494
[9] Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg2O4
Reffas, M.
Bouhemadou, A.
Khenata, R.
Ouahrani, T.
Bin-Omran, S.
PHYSICA B-CONDENSED MATTER, 2010, 405 (18) : 4079 - 4085
[10] Structural, elastic, electronic and optical properties of Cu3MTe4 (M=Nb, Ta) sulvanites: An ab initio study
Ali, M. A.
Roknuzzaman, M.
Nasir, M. T.
Islam, A. K. M. A.
Naqib, S. H.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2016, 30 (16):

← 1 2 3 4 5 →