First principle calculation of structural, electronic and elastic properties of rare earth nitride

• Autorzy: Bhardwaj P. , Singh S.

Identyfikatory

DOI

10.1515/msp-2016-0123

• Języki publikacji: EN

Abstrakty

EN

First principle calculation of the electronic and elastic properties of CeN nitride, which crystallizes in the rock-salt structure, is reported in the present paper. The ground state properties, such as lattice constant (a₀), bulk modulus (B) and its pressure derivative (B′) are reported. These results show good agreement with the experimental and other theoretical results. Besides, we have studied the Murnaghan’s equation of state, and used it to fit the theoretical electronic ground state energy and obtain thermodynamic quantities such as the bulk modulus. Furthermore the electronic band structure, total density of states and partial density of states of CeN are also discussed.

Słowa kluczowe

EN

nitride; electronic properties; band structure; elastic properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2016
• Tom: Vol. 34, No. 4
• Strony: 715--720
• Opis fizyczny: Bibliogr. 21 poz., rys., tab.

Twórcy

autor

Bhardwaj P.

• High Pressure Research Lab., Department of Physics, Barkatullah University, Bhopal-462026, India

autor

Singh S.

• High Pressure Research Lab., Department of Physics, Barkatullah University, Bhopal-462026, India

Bibliografia

• [1] LARSON P., LAMBRECHT W.R.L, CHANTIS A., SCHILFGAARDE VAN M., Phys. Rev. B, 75 (2007), 045114.
• [2] PRESTON A.R.H., GRANVILE S., HOUSDEN D.H., LUDBROOK B., RUCK B.J., TRODAHL H.J., Phys. Rev. B, 76 (2007), 245120.
• [3] MEI A.B., ROCKETT A., HULTMAN L., PETROV I., GREENE J.E., J. Appl. Phys., 114 (2013), 193708.
• [4] DUAN C.G., SABIRIANOV R.F., MEI W.N., DOWBEN P.A., JASWAL S.S., TSYMBAL E.Y., J. Phys. Condens. Mat., 19 (2007), 315220.
• [5] DANAN J., NOVION DE C., LALLEMENT R., Solid State Commun., 7 (1969), 1103.
• [6] SVANE A., SZOTEK Z., TEMMERMEN W.M., LAQSQAARD J., WINTER H., J. Phys.-Condens. Mat., 10 (1998), 5309.
• [7] RUKMANGAD A., ANAYAS M., SANYAL S.P., Indian J. Pure Ap. Phy., 47 (2009), 114.
• [8] LEE T.Y., GALL D., SHIN C.S., HELLGREN N., PETROV I., GREENE J.E., J. Appl. Phys., 94 (2003), 921.
• [9] KANCHANA V., VAITHEESWARAN G., ZHANG X., MA Y., SVANE A., ERIKSSON O., Phys. Rev. B, 84 (2011), 205135.
• [10] OLSEN J.S., JRRGENSEN J.-E., GERWARD L., VAITHEESWARAN G., KANCHANA V., SVANE A., J. Alloy. Compd., 533 (2012), 29.
• [11] BARONI S., CARSO DAL A., GIRONCOLI S.D., GIANNOZZI P., J. Phys.-Condens. Mat., 21 (2009), 395502.
• [12] GIANNOZZI P., CAVAZZONI C., Il Nouvo Cimento C, 32 (2009), 49.
• [13] MURNAGHAN F.D., P. Natl. Acad. Sci. USA, 30 (1944), 244.
• [14] IANDELLI A., BOTTI E., Il Nouvo Cimento C, 25 (1937), 129.
• [15] GAMBINO R.J., CUOMO J.J., J. Electrochem. Soc., 133 (1966), 401.
• [16] BROWN R.C., CLARK N.J., Mater. Res. Bull., 9 (1974), 1007.
• [17] OLCESE G.L., J. Phys. F-Met. Phy., 9 (1979), 569.
• [18] SCHLEGEL A., KALDIS E., WACHTER P., ZURCHER C., Phys. Lett. A, 66 (1978), 125.
• [19] JAKOBSEN J.M., MADSEN G.K.H., JRRGENSEN J.-E., OLSEN J.S., GERWARD L., Solid State Commun., 121 (2002), 447.
• [20] MATTESINI M., SOLER J.M., YNDURAIN F., Phys. Rev. B, 73 (2006), 094111.
• [21] PUGH S.F., Philos. Mag., 45 (1954), 823.

Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).