THEORY OF HIGH-PRESSURE PHASES OF PB

被引：36

作者：

LIU, AY

GARCIA, A

COHEN, ML

GODWAL, BK

JEANLOZ, R

机构：

[1] UNIV CALIF BERKELEY,DEPT GEOL & GEOPHYS,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.43.1795

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the behavior of Pb at high pressure using the first-principles pseudopotential total-energy method, with spin-orbit effects treated within perturbation theory. Our calculations agree with recent experiments that indicate that Pb undergoes a phase transition to the bcc structure at pressures on the order of 100 GPa.

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页码：1795 / 1798

页数：4

相关论文

共 24 条

[1] RELATIVISTIC NORM-CONSERVING PSEUDOPOTENTIALS [J].

BACHELET, GB ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 25 (04) :2103-2108

[2] HIGH PRESSURE ELECTRICAL RESISTANCE CELL, AND CALIBRATION POINTS ABOVE 100 KILOBARS [J].

BALCHAN, AS ;

DRICKAMER, HG .

REVIEW OF SCIENTIFIC INSTRUMENTS, 1961, 32 (03) :308-&

[3] FINITE STRAIN ISOTHERM AND VELOCITIES FOR SINGLE-CRYSTAL AND POLYCRYSTALLINE NACL AT HIGH-PRESSURES AND 300-DEGREE-K [J].

BIRCH, F .

JOURNAL OF GEOPHYSICAL RESEARCH, 1978, 83 (NB3) :1257-1268

[4] 1ST-PRINCIPLES THEORY OF TETRAHEDRAL BONDING AND CRYSTAL-STRUCTURE OF LEAD [J].

CHRISTENSEN, NE ;

SATPATHY, S ;

PAWLOWSKA, Z .

PHYSICAL REVIEW B, 1986, 34 (08) :5977-5980

[5] PSEUDOPOTENTIALS AND TOTAL ENERGY CALCULATIONS [J].

COHEN, ML .

PHYSICA SCRIPTA, 1982, T1 :5-10

[6] PREDICTING NEW SOLIDS AND SUPERCONDUCTORS [J].

COHEN, ML .

SCIENCE, 1986, 234 (4776) :549-553

[7]

GRAY DE, 1972, AM I PHYSICS HDB

[8] SPIN-ORBIT-SPLITTING IN SEMICONDUCTORS AND INSULATORS FROM THE ABINITIO PSEUDOPOTENTIAL [J].

HYBERTSEN, MS ;

LOUIE, SG .

PHYSICAL REVIEW B, 1986, 34 (04) :2920-2922

[9] MOMENTUM-SPACE FORMALISM FOR THE TOTAL ENERGY OF SOLIDS [J].

IHM, J ;

ZUNGER, A ;

COHEN, ML .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (21) :4409-4422

[10]

IHM J, 1980, J PHYS C SOLID STATE, V13, P3095, DOI 10.1088/0022-3719/13/16/516