First Principle Calculations of Pressure Induced Structural and Electronic Properties in Americium Monochalcogenides

被引：1

作者：

Pataiya, Jagdeesh ^{[1
,2
]}

Aynyas, Mahendra ^{[2
]}

Makode, Chandrabhan ^{[3
]}

Singh, Archana ^{[2
]}

Sanyal, Sankar P. ^{[2
]}

机构：

[1] Sagar Inst Res & Technol, Bhopal 462041, India

[2] Barkatullah Univ, Dept Phys, Bhopal 462026, India

[3] CSA Govt PG Coll, Dept Phys, Bhopal 466001, India

来源：

TRENDS IN CONDENSED MATTER AND MATERIALS SCIENCE | 2014年 / 1047卷

关键词：

High-pressure; Structural phase transition; Electronic band structure; Metallic; LATTICE-VIBRATIONS; PHASE-TRANSITION;

D O I：

10.4028/www.scientific.net/AMR.1047.35

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The tight-binding linear muffin-tin orbital (TB-LMTO) with in the local density approximation is used to calculate total energy, lattice parameters, bulk modulus, density of states and energy band structures of americium monochalcogenides at ambient as well as high pressure. It is found that AmX (X=S, Se, Te) compounds are stable in NaCl - type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B-1-phase) structure to CsCl-type (B-2-phase) structure for these compounds in the pressure range of 26.0 - 15.0 GPa (AmS to AmTe). From energy band diagram it is observed that AmX compounds exhibit metallic behaviour. The calculated ground state properties such as lattice parameters and bulk modulus are in general good agreement with available experimental and theoretical data.

引用

页码：35 / +

页数：3

共 50 条

[21] First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite
Sabria Terkhi
Samir Bentata
Zoubir Aziz
Tayeb Lantri
Boucif Abbar
Indian Journal of Physics, 2018, 92 : 847 - 854
[22] Structural and Electronic Properties of LaPd2As2 Superconductor: First-Principle Calculations
Singh, Birender
Kumar, Pradeep
61ST DAE-SOLID STATE PHYSICS SYMPOSIUM, 2017, 1832
[23] First principle calculations of the structural, elastic, electronic and transport properties of XRuAs (X = Ta and V)
Akinlami, J. O.
Odeyemi, O. O.
Omeike, M. O.
Adebayo, G. A.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2022, 148
[24] Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations
Valdyster Shirley Santos Duarte
Aldimar Machado Rodrigues
Tarciso Silva de Andrade-Filho
Divanizia do Nascimento Souza
Erico Raimundo Pereira de Novais
Andréa de Lima Ferreira Novais
Glaura Caroena Azevedo de Oliveira
Structural Chemistry, 2021, 32 : 1589 - 1595
[25] Structural, electronic, and optical properties of beryllium monochalcogenides
C. M. I. Okoye
The European Physical Journal B - Condensed Matter and Complex Systems, 2004, 39 : 5 - 17
[26] First-principle calculations to investigate structural, electronic and optical properties of MgHfS3
Balogun, Rilwan O.
Olopade, Muteeu A.
Oyebola, Olusola O.
Adewoyin, Adeyinka D.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2021, 273
[27] Structural, mechanical, and electronic properties of Ta2B by First-principle calculations
Chu, Binhua
Huang, Yu
Bing, Xin
Wang, Dehua
Zhao, Yuan
SOLID STATE COMMUNICATIONS, 2023, 371
[28] First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite
Terkhi, S.
Bentata, S.
Aziz, Z.
Lantri, T.
Abbar, B.
INDIAN JOURNAL OF PHYSICS, 2018, 92 (07) : 847 - 854
[29] Structural, electronic, and optical properties of beryllium monochalcogenides
Okoye, CMI
EUROPEAN PHYSICAL JOURNAL B, 2004, 39 (01): : 5 - 17
[30] First-principle calculations of elastic, electronic and thermodynamic properties of TiC under high pressure
Wang Bin
Liu Ying
Ye Jin-Wen
ACTA PHYSICA SINICA, 2012, 61 (18)

← 1 2 3 4 5 →