First-principles study of SnO under high pressure

被引：24

作者：

Ali, M. A. ^{[1
,2
]}

Islam, A. K. M. A. ^{[2
,3
]}

Jahan, N. ^{[1
]}

Karimunnesa, S. ^{[1
]}

机构：

[1] Chittagong Univ Engn & Technol, Dept Phys, Chittagong 4349, Bangladesh

[2] Rajshahi Univ, Dept Phys, Rajshahi 6205, Bangladesh

[3] Int Islamic Univ Chittagong, 154-A Coll Rd, Chittagong 4203, Bangladesh

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2016年 / 30卷 / 31期

关键词：

SnO; high pressure; mechanical properties; electronic band structure; optical properties; TIN OXIDE; THIN-FILM; OPTICAL-PROPERTIES; REFLECTIVITY; COATINGS; SENSORS;

D O I：

10.1142/S0217979216502283

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

This paper reports the first-principles study of SnO under high pressure within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical properties of SnO. The elastic properties such as the elastic constants bulk modulus, shear modulus, Young's modulus, anisotropic factor, Pugh's ratio and Poisson's ratio are calculated and analyzed. Mechanical stability of SnO at all pressures is confirmed using the Born's stability conditions in terms of C-i,C-j. It is also found that SnO exhibits very high anisotropy. The energy band structure and density of states are also calculated and analyzed. The results show the semiconducting and metallic properties at zero and high pressures, respectively. Furthermore, the optical properties are also calculated. All the results are compared with those of SnO where available but most of the results at high pressure are not compared due to the unavailability of results.

引用

页数：12

共 48 条

[1] 2ND-ORDER PHASE-TRANSITION IN PBO AND SNO AT HIGH-PRESSURE - IMPLICATIONS FOR THE LITHARGE-MASSICOT PHASE-TRANSFORMATION [J].