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

[21] Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study
Moakafi, M.
Khenata, R.
Bouhemadou, A.
Benkhettou, N.
Rached, D.
Reshak, Ali H.
PHYSICS LETTERS A, 2009, 373 (27-28) : 2393 - 2398
[22] Electronic and optical properties of NH4NO3 and NaNO3: an ab initio study
S. Bourahla
S. Kouadri Moustefai
M. A. Ghebouli
Indian Journal of Physics, 2016, 90 : 861 - 867
[23] Electronic and optical properties of NH4NO3 and NaNO3: an ab initio study
Bourahla, S.
Moustefai, S. Kouadri
Ghebouli, M. A.
INDIAN JOURNAL OF PHYSICS, 2016, 90 (08) : 861 - 867
[24] A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA plus U Methods
Siddique, Muhammad
Rahman, Amin Ur
Iqbal, Azmat
Haq, Bakhtiar Ul
Azam, Sikander
Nadeem, Asif
Qayyum, Abdul
INTERNATIONAL JOURNAL OF THERMOPHYSICS, 2019, 40 (12)
[25] An Ab-initio study of structural, elastic, electronic and thermodynamic properties of triclinic Cu7In3
Yu, Ching-Feng
Cheng, Hsien-Chie
Chen, Wen-Hwa
MATERIALS CHEMISTRY AND PHYSICS, 2016, 174 : 70 - 80
[26] Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX3 (X = F, Cl, Br, or I) Perovskites: An Ab-initio DFT Study
Pingak, Redi Kristian
Bouhmaidi, Soukaina
Setti, Larbi
Pasangka, Bartholomeus
Bernandus, Bernandus
Sutaji, Hadi Imam
Nitti, Fidelis
Ndii, Meksianis Zadrak
INDONESIAN JOURNAL OF CHEMISTRY, 2023, 23 (03) : 843 - 862
[27] Pressure effect on the electronic and optical properties of the alkali antimonide semiconductors Cs3Sb, KCs2Sb, CsK2Sb and K3Sb Ab initio study
Kalarasse, L.
Bennecer, B.
Kalarasse, F.
Djeroud, S.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2010, 71 (12) : 1732 - 1741
[28] Ab initio study of the opto-electronic and elastic properties of MgGaxAl(2-x)O4
Chen, ZhiBin
Tan, Honglin
Yu, Lan
Xiang, Chao
EUROPEAN PHYSICAL JOURNAL B, 2015, 88 (11) : 1 - 8
[29] Thermodynamic, Mechanical, Optical and Electronic Properties of Cu3VS4: An Ab Initio Study
Aidin Ahmadi
Azita Nouri
Narges Taghizade
Mahdi Faghihnasiri
Journal of Electronic Materials, 2021, 50 : 336 - 345
[30] Thermodynamic, Mechanical, Optical and Electronic Properties of Cu3VS4: An Ab Initio Study
Ahmadi, Aidin
Nouri, Azita
Taghizade, Narges
Faghihnasiri, Mahdi
JOURNAL OF ELECTRONIC MATERIALS, 2021, 50 (01) : 336 - 345

← 1 2 3 4 5 →