First principles study of structural stability, electronic and related properties of (NH4)2SO4

被引：9

作者：

Andriyevsky, B. ^{[1
,2
]}

Doll, K. ^{[2
]}

Jansen, M. ^{[2
]}

机构：

[1] Koszalin Univ Technol, Fac Elect & Comp Sci, PL-75453 Koszalin, Poland

[2] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2010年 / 71卷 / 03期

关键词：

Inorganic compounds; Ab-initio calculations; Elastic properties; Electronic structure; Ferroelectricity; FERROELECTRIC PHASE-TRANSITION; AMMONIUM-SULFATE; AB-INITIO; SPONTANEOUS POLARIZATION; DIELECTRIC-PROPERTIES; MIXED-CRYSTALS; (NH4)2SO4; DIFFRACTION; NANO2;

D O I：

10.1016/j.jpcs.2009.12.090

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structure and related physical properties of crystalline ammonium sulfate, (NH4)(2)SO4, have been studied using the first principles code CRYSTAL06 at the B3LYP level of theory. The title compound has been found to possess one stable and three metastable configurations, all within the polar space group Pra2(1) (no. 33). Two of the metastable polymorphs are newly predicted and have not yet been observed experimentally. The different configurations show considerably varying magnitudes of the spontaneous polarization P-s. All coefficients of the elastic stiffness tensor, C-kl and elasto-electrical tensor, e(ki) have been calculated for the first time and have been found to agree satisfactorily with experimental data, as far as available. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：357 / 363

页数：7

共 34 条

[1] Dielectric properties of (NH4)2SO4 crystals in the range of electronic excitations [J].

Andriyevsky, B. ;

Cobet, C. ;

Patryn, A. ;

Esser, N. .

JOURNAL OF SYNCHROTRON RADIATION, 2009, 16 :260-263

[2] Electronic structure and related properties of the ferroelectric crystal triglycine sulfate [J].

Andriyevsky, B. ;

Doll, K. .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2009, 70 (01) :84-91

[3]

DOVESI R, 2006, USERS MANUAL CRYSTAL

[4] CRYSTAL-FIELD EFFECTS ON THE TOPOLOGICAL PROPERTIES OF THE ELECTRON-DENSITY IN MOLECULAR-CRYSTALS - THE CASE OF UREA [J].

GATTI, C ;

SAUNDERS, VR ;

ROETTI, C .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (12) :10686-10696

[5] Study on the mixed crystals (NH4)(2-x)KxSO4 [J].

GonzalezSilgo, C ;

Solans, X ;

RuizPerez, C ;

MartinezSarrion, ML ;

Mestres, L ;

Bocanegra, E .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (12) :2657-2669

[6]

HASEBE K, 1981, J PHYS SOC JPN, V50, P1260

[7] ELASTISCHE UND THERMOELASTISCHE KONSTANTEN VON K2SO4 RB2SO4 CS2SO4 (NH4)2SO4 TI2SO4 UND K2MG2(SO4)3 [J].

HAUSSUHL, S .

ACTA CRYSTALLOGRAPHICA, 1965, 18 :839-&

[8] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

[9] DIELECTRIC AND THERMAL STUDY OF (NH4)2SO4 AND (NH4)2BEF4 TRANSITIONS [J].

HOSHINO, S ;

VEDAM, K ;

OKAYA, Y ;

PEPINSKY, R .

PHYSICAL REVIEW, 1958, 112 (02) :405-412

[10] ELASTIC ANOMALY IN (NH4)2SO4 [J].

IKEDA, T ;

FUJIBAYASHI, K ;

NAGAI, T ;

KOBAYASHI, J .

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 1973, 16 (01) :279-290

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